{"users":[{"id":452,"username":"mkhorton","name":"Matthew Horton","avatar_template":"/user_avatar/matsci.org/mkhorton/{size}/67_2.png","admin":true,"moderator":true,"trust_level":4},{"id":11440,"username":"rajarshisoft","name":"Rajarshi Guha","avatar_template":"/user_avatar/matsci.org/rajarshisoft/{size}/12119_2.png","trust_level":1},{"id":25357,"username":"Kangming_Li","name":"Kangming  Li","avatar_template":"/user_avatar/matsci.org/kangming_li/{size}/27204_2.png","trust_level":0},{"id":25354,"username":"c4tm4nd00","name":"","avatar_template":"/user_avatar/matsci.org/c4tm4nd00/{size}/27201_2.png","trust_level":0},{"id":25309,"username":"anlinava17","name":"Anlinava17","avatar_template":"/user_avatar/matsci.org/anlinava17/{size}/27163_2.png","trust_level":0},{"id":14168,"username":"ErikB","name":"Erik Bitzek","avatar_template":"/user_avatar/matsci.org/erikb/{size}/14587_2.png","trust_level":1},{"id":25126,"username":"MahoneyTree","name":"","avatar_template":"/user_avatar/matsci.org/mahoneytree/{size}/27048_2.png","trust_level":0},{"id":12288,"username":"srtee","name":"Shern Tee","avatar_template":"/user_avatar/matsci.org/srtee/{size}/12907_2.png","trust_level":3},{"id":3119,"username":"akohlmey","name":"Axel Kohlmeyer","avatar_template":"/user_avatar/matsci.org/akohlmey/{size}/952_2.png","moderator":true,"trust_level":4},{"id":15593,"username":"chrisp","name":"","avatar_template":"/letter_avatar_proxy/v4/letter/c/87869e/{size}.png","trust_level":2},{"id":24614,"username":"diniusj","name":"James","avatar_template":"/letter_avatar_proxy/v4/letter/d/a88e57/{size}.png","trust_level":0},{"id":24162,"username":"Tusk","name":"Tusk","avatar_template":"/user_avatar/matsci.org/tusk/{size}/26221_2.png","trust_level":0},{"id":-1,"username":"system","name":"system","avatar_template":"/uploads/default/original/1X/862454b9cebddc5b492248e2dd214a33ff311524.png","admin":true,"moderator":true,"trust_level":4},{"id":23865,"username":"maretste","name":"Stefano","avatar_template":"/user_avatar/matsci.org/maretste/{size}/19076_2.png","trust_level":0},{"id":23500,"username":"Marc_G","name":null,"avatar_template":"/letter_avatar_proxy/v4/letter/m/b19c9b/{size}.png","trust_level":0},{"id":21998,"username":"FnuAsrafuzzaman","name":"Fnu Asrafuzzaman","avatar_template":"/user_avatar/matsci.org/fnuasrafuzzaman/{size}/24366_2.png","trust_level":1},{"id":22026,"username":"Erik_Anderson","name":"Erik Anderson","avatar_template":"/user_avatar/matsci.org/erik_anderson/{size}/24387_2.png","trust_level":2},{"id":17016,"username":"Matias_Gonzalez","name":"Matias Gonzalez","avatar_template":"/user_avatar/matsci.org/matias_gonzalez/{size}/25651_2.png","trust_level":1},{"id":22869,"username":"ipetranovic","name":"Ivan Petranović","avatar_template":"/letter_avatar_proxy/v4/letter/i/dfb087/{size}.png","trust_level":1},{"id":11958,"username":"toconnor","name":"Thomas O'Connor","avatar_template":"/letter_avatar_proxy/v4/letter/t/0ea827/{size}.png","trust_level":2},{"id":23123,"username":"shadow","name":"Shadow Smith","avatar_template":"/user_avatar/matsci.org/shadow/{size}/19271_2.png","trust_level":1},{"id":22982,"username":"shifat","name":"Mosaib Hasan","avatar_template":"/user_avatar/matsci.org/shifat/{size}/26959_2.png","trust_level":1},{"id":12231,"username":"RajeshR","name":"Rajesh R","avatar_template":"/letter_avatar_proxy/v4/letter/r/da6949/{size}.png","trust_level":1},{"id":22499,"username":"fuadh","name":"shadow","avatar_template":"/user_avatar/matsci.org/fuadh/{size}/19271_2.png","trust_level":1},{"id":18140,"username":"Russell_Kajouri","name":"Russell Kajouri","avatar_template":"/user_avatar/matsci.org/russell_kajouri/{size}/19905_2.png","trust_level":1},{"id":14909,"username":"zahra_maleki","name":"zahra maleki","avatar_template":"/user_avatar/matsci.org/zahra_maleki/{size}/15584_2.png","trust_level":1},{"id":12115,"username":"simongravelle","name":"Simon Gravelle","avatar_template":"/user_avatar/matsci.org/simongravelle/{size}/14575_2.png","trust_level":4},{"id":21075,"username":"ruoyan","name":"","avatar_template":"/letter_avatar_proxy/v4/letter/r/7feea3/{size}.png","trust_level":1},{"id":22652,"username":"PatrickOnck","name":null,"avatar_template":"/letter_avatar_proxy/v4/letter/p/5daacb/{size}.png","trust_level":0},{"id":12740,"username":"Germain","name":"Germain Clavier","avatar_template":"/user_avatar/matsci.org/germain/{size}/13258_2.png","trust_level":2},{"id":22063,"username":"Landerzl","name":"Lander Zulueta","avatar_template":"/letter_avatar_proxy/v4/letter/l/3da27b/{size}.png","trust_level":0},{"id":22008,"username":"nedanator","name":"Ned Thaddeus Taylor","avatar_template":"/user_avatar/matsci.org/nedanator/{size}/24370_2.png","trust_level":0},{"id":14217,"username":"thejas_hc","name":"thejas hc","avatar_template":"/user_avatar/matsci.org/thejas_hc/{size}/14645_2.png","trust_level":1}],"primary_groups":[],"flair_groups":[],"topic_list":{"can_create_topic":false,"more_topics_url":"/c/talk/12?page=1","per_page":30,"top_tags":[{"id":8,"name":"lammps","slug":"lammps"},{"id":7,"name":"howto","slug":"howto"},{"id":34,"name":"job_posting","slug":"job-posting"},{"id":67,"name":"vmd","slug":"vmd"},{"id":45,"name":"machine-learning","slug":"machine-learning"},{"id":30,"name":"error","slug":"error"},{"id":5,"name":"announcement","slug":"announcement"},{"id":13,"name":"ase","slug":"ase"},{"id":21,"name":"atomate","slug":"atomate"},{"id":102,"name":"colvars","slug":"colvars"},{"id":99,"name":"hybrid","slug":"hybrid"},{"id":12,"name":"materials-project","slug":"materials-project"},{"id":80,"name":"melting-point","slug":"melting-point"},{"id":42,"name":"python","slug":"python"},{"id":103,"name":"reduced_units","slug":"reduced-units"},{"id":40,"name":"stress","slug":"stress"},{"id":38,"name":"visualization","slug":"visualization"}],"topics":[{"fancy_title":"About the Science Talk category","id":2880,"title":"About the Science Talk category","slug":"about-the-science-talk-category","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2019-11-08T07:16:24.780Z","last_posted_at":"2021-06-07T16:17:07.370Z","bumped":true,"bumped_at":"2021-06-07T16:17:07.370Z","archetype":"regular","unseen":false,"pinned":true,"unpinned":null,"excerpt":"General discussion of any topics related to materials science. Ask questions or share new or interesting research, including your own!","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":816,"like_count":1,"has_summary":false,"last_poster_username":"rajarshisoft","category_id":12,"op_like_count":1,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":452,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":11440,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"PhD/Postdoc Opportunities in AI for Materials","id":67192,"title":"PhD/Postdoc Opportunities in AI for Materials","slug":"phd-postdoc-opportunities-in-ai-for-materials","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-05-27T06:35:12.430Z","last_posted_at":"2026-05-27T06:35:12.733Z","bumped":true,"bumped_at":"2026-05-27T06:35:12.733Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Multiple PhD student and postdoctoral researcher positions are available in the AI for Materials group of Dr. Kangming Li at King Abdullah University of Science and Technology (KAUST). The group develops machine-learning&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":34,"name":"job_posting","slug":"job-posting"}],"tags_descriptions":{},"views":50,"like_count":0,"has_summary":false,"last_poster_username":"Kangming_Li","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":25357,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"An algorithmic complexity benchmarking system compatible with Material Based Intelligence (MBI)","id":67190,"title":"An algorithmic complexity benchmarking system compatible with Material Based Intelligence (MBI)","slug":"an-algorithmic-complexity-benchmarking-system-compatible-with-material-based-intelligence-mbi","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-05-26T02:48:16.808Z","last_posted_at":"2026-05-26T02:48:17.033Z","bumped":true,"bumped_at":"2026-05-26T02:48:17.033Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hoping to network with materials scientists and engineering focused peers with respect to work related to my algorithmic complexity and AI reasoning benchmarking system expanding into Material based intelligence (MBI). M&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":99,"name":"hybrid","slug":"hybrid"},{"id":45,"name":"machine-learning","slug":"machine-learning"}],"tags_descriptions":{},"views":14,"like_count":0,"has_summary":false,"last_poster_username":"c4tm4nd00","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":25354,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Question about reliable adsorption energies for Fe slab using PTBP (DFTB+)","id":67164,"title":"Question about reliable adsorption energies for Fe slab using PTBP (DFTB+)","slug":"question-about-reliable-adsorption-energies-for-fe-slab-using-ptbp-dftb","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-05-14T01:30:13.279Z","last_posted_at":"2026-05-14T01:30:13.556Z","bumped":true,"bumped_at":"2026-05-14T01:30:13.556Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI apologize if this is not the correct category. \nI am performing DFTB+ calculations for the adsorption of an organic corrosion inhibitor on an Fe slab using the PTBP parameter set. The Fe surface model contains &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":14,"like_count":0,"has_summary":false,"last_poster_username":"anlinava17","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":25309,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"3 PhD Positions at the MPI-SusMat","id":67161,"title":"3 PhD Positions at the MPI-SusMat","slug":"3-phd-positions-at-the-mpi-susmat","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-05-12T20:54:09.742Z","last_posted_at":"2026-05-12T20:54:09.962Z","bumped":true,"bumped_at":"2026-05-12T20:54:09.962Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear colleagues, \nThe Max Planck Institute for Sustainable Materials in Düsseldorf, Germany, \nis inviting applications for 3 PhD positions, including one on \n Atomistic Investigation of Chemomechanical Processes in the F&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":34,"name":"job_posting","slug":"job-posting"}],"tags_descriptions":{},"views":49,"like_count":0,"has_summary":false,"last_poster_username":"ErikB","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":14168,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"I don&rsquo;t know where to start my personal research project","id":67023,"title":"I don't know where to start my personal research project","slug":"i-dont-know-where-to-start-my-personal-research-project","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-04-07T15:38:30.290Z","last_posted_at":"2026-04-07T15:38:30.499Z","bumped":true,"bumped_at":"2026-04-07T15:38:30.499Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I’m in my second semester of my bachelor’s and I want to start a personal research project next semester. I’m interested in textiles, especially functional or unique ones with new properties. I’m most interested in worki&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":33,"like_count":0,"has_summary":false,"last_poster_username":"MahoneyTree","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":25126,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Can&rsquo;t find VMD&rsquo;s Main Window","id":67008,"title":"Can't find VMD's Main Window","slug":"cant-find-vmds-main-window","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/8/b/8b020f9593db7f99e9bddc4f74f1b581ed139f22_2_1024x576.jpeg","created_at":"2026-03-31T22:05:44.863Z","last_posted_at":"2026-04-01T04:02:46.851Z","bumped":true,"bumped_at":"2026-04-01T04:02:46.851Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"@akohlmey I’m not sure where to start with this: I’ve done a fresh download of VMD 2.0.0’s release binary but can’t … find … the main window. Here’s what my desktop looks like: \n  \nFunky business in the window manager. I&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":67,"name":"vmd","slug":"vmd"}],"tags_descriptions":{},"views":38,"like_count":0,"has_summary":false,"last_poster_username":"srtee","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":12288,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Limit at MPI tasks launched by LAMMPS","id":66848,"title":"Limit at MPI tasks launched by LAMMPS","slug":"limit-at-mpi-tasks-launched-by-lammps","posts_count":8,"reply_count":5,"highest_post_number":8,"image_url":null,"created_at":"2026-02-09T16:10:00.340Z","last_posted_at":"2026-02-10T16:39:27.909Z","bumped":true,"bumped_at":"2026-02-10T16:39:27.909Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI am facing a problem on a cluster using SLURM, on which I am only able to launch up to 31 tasks per mpirun command. If I try to launch &gt;=32 MPI ntasks I get the following error: sys.c:1560 UCX ERROR pthread_c&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":89,"like_count":0,"has_summary":false,"last_poster_username":"chrisp","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":15593,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Perovskite phase recreation help","id":66706,"title":"Perovskite phase recreation help","slug":"perovskite-phase-recreation-help","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-12-30T19:59:10.300Z","last_posted_at":"2025-12-30T19:59:10.459Z","bumped":true,"bumped_at":"2025-12-30T19:59:10.459Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, my name is James and I am an undergraduate researcher working with perovskites.  Currently, I am trying to recreate a very specific phase of (BA)4AgBiBr8 from a Nature Communications article linked here.  I am usi&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":33,"like_count":0,"has_summary":false,"last_poster_username":"diniusj","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":24614,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":":microscope: Introducing PWODE: Prime Number Theory for Accelerated Band Gap Analysis","id":66045,"title":"🔬 Introducing PWODE: Prime Number Theory for Accelerated Band Gap Analysis","slug":"introducing-pwode-prime-number-theory-for-accelerated-band-gap-analysis","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/6/9/69f179ae2371c4d5e3a0e9deb78f296967f1db6f_2_1024x244.png","created_at":"2025-11-03T16:32:41.877Z","last_posted_at":"2025-11-04T15:15:03.309Z","bumped":true,"bumped_at":"2025-11-04T09:22:34.217Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"We’ve recently pivoted the PWODE (PWave Orbit Density Engineering) project from image processing (our former V8 focus) to a highly specialized quantum spectral analysis tool. This shift has culminated in the release of P&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"visibility_reason_id":1,"tags":[],"tags_descriptions":{},"views":69,"like_count":0,"has_summary":false,"last_poster_username":"system","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":24162,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":-1,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Require external, raw VDOS or E-DOS data for the Diamond lattice","id":65998,"title":"Require external, raw VDOS or E-DOS data for the Diamond lattice","slug":"require-external-raw-vdos-or-e-dos-data-for-the-diamond-lattice","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2025-10-30T12:24:13.849Z","last_posted_at":"2025-11-04T15:14:37.978Z","bumped":true,"bumped_at":"2025-10-30T12:24:13.921Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"We are preparing a tool-paper for submission and require external, raw VDOS or E-DOS data for the Diamond lattice ideally data generated by an ONETEP calculation—to demonstrate the final generalizability of PWODE across &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"visibility_reason_id":1,"tags":[],"tags_descriptions":{},"views":47,"like_count":0,"has_summary":false,"last_poster_username":"system","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":24162,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":-1,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Ternary phase diagram for dummies ","id":65506,"title":"Ternary phase diagram for dummies ","slug":"ternary-phase-diagram-for-dummies","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-09-25T16:47:04.694Z","last_posted_at":"2025-09-25T16:47:04.779Z","bumped":true,"bumped_at":"2025-09-25T16:47:04.779Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear, I would like to ask for a confirmation: if I consider a phase diagram such as the SiO₂–CaO–Al₂O₃ diagram by Osborn (1968), and I take a composition within the diagram — for example inside the tie-triangle anorthite&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":59,"like_count":0,"has_summary":false,"last_poster_username":"maretste","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":23865,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Looking for input on what&rsquo;s broken about visualizing large alloy datasets?","id":64950,"title":"Looking for input on what's broken about visualizing large alloy datasets?","slug":"looking-for-input-on-whats-broken-about-visualizing-large-alloy-datasets","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-08-11T02:37:22.587Z","last_posted_at":"2025-08-11T02:37:22.676Z","bumped":true,"bumped_at":"2025-08-11T02:37:22.676Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am developing new methods for visualizing multi-dimensional data in 3D environments.  Materials science data is very intriguing but a challenging use case.   However, I don’t have the materials science background to kn&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":35,"like_count":0,"has_summary":false,"last_poster_username":"Marc_G","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":23500,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Fix Ehex","id":63007,"title":"Fix Ehex","slug":"fix-ehex","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/optimized/3X/9/3/93eab3b90d37dab60134c21c994551eb4319fd61_2_1024x342.jpeg","created_at":"2025-04-15T01:20:33.803Z","last_posted_at":"2025-07-25T11:20:51.662Z","bumped":true,"bumped_at":"2025-07-25T11:20:51.662Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am applying ehex thermostat for the above structure. The Structure is a freestanding type (free surface) where boundary phonons exists (surface) and boundary scattering occurs in Z directional phonons. However, I &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":73,"like_count":0,"has_summary":false,"last_poster_username":"Erik_Anderson","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":21998,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":22026,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Tips for master&rsquo;s programs","id":64615,"title":"Tips for master's programs","slug":"tips-for-masters-programs","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-07-17T18:13:34.144Z","last_posted_at":"2025-07-17T18:13:34.247Z","bumped":true,"bumped_at":"2025-07-17T18:13:34.247Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I’m about to finish my Materials Science and Engineering degree, and I’ve really enjoyed using computational techniques to study materials (molecular dynamics and Monte Carlo in my case), and I’m currently getting into D&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":53,"like_count":0,"has_summary":false,"last_poster_username":"Matias_Gonzalez","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":17016,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Problems with simulating phase transitions of metals","id":64114,"title":"Problems with simulating phase transitions of metals","slug":"problems-with-simulating-phase-transitions-of-metals","posts_count":6,"reply_count":3,"highest_post_number":6,"image_url":"https://matsci.org/uploads/default/optimized/3X/2/4/240d7b2897eb1f801062966ceddbb430b582b294_2_1024x614.png","created_at":"2025-06-18T15:50:06.766Z","last_posted_at":"2025-07-01T15:33:50.548Z","bumped":true,"bumped_at":"2025-07-01T15:33:50.548Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear LAMMPS community, \nI am conducting simulations to investigate phase transitions in metals. I have set up a simple bulk solid of aluminum, initialized at 400 K, then heated to 1325 K and cooled back to 400 K using a &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"},{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":121,"like_count":0,"has_summary":false,"last_poster_username":"ipetranovic","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":22869,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":11958,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Heat Flux Doesn&rsquo;t Increase Upon Increasing Velocity","id":64272,"title":"Heat Flux Doesn't Increase Upon Increasing Velocity","slug":"heat-flux-doesnt-increase-upon-increasing-velocity","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":"https://matsci.org/uploads/default/optimized/3X/7/9/79ebfb9be08e8dec6307bec1c142ccc7401b0e05_2_1024x682.png","created_at":"2025-06-28T04:53:07.865Z","last_posted_at":"2025-06-28T04:53:08.052Z","bumped":true,"bumped_at":"2025-06-28T05:23:30.413Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I’m studying flow in nanochannels. It’s similar to openchannel flow, a fixed wall reflect is used at the upper z boundary. The flow is along x axis. The width is along y axis. It’s basically a flow boiling setup. \nNow, I&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":39,"like_count":0,"has_summary":false,"last_poster_username":"shadow","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":23123,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Interfacial Tension between Solid-liquid Interface","id":64149,"title":"Interfacial Tension between Solid-liquid Interface","slug":"interfacial-tension-between-solid-liquid-interface","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/3X/a/9/a960a504c63d6e8569ed4ddffae10d9969e23af5.png","created_at":"2025-06-20T07:09:18.016Z","last_posted_at":"2025-06-20T07:14:59.717Z","bumped":true,"bumped_at":"2025-06-20T07:14:59.717Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi everyone, \nI am currently working on calculating interfacial tensions at the liquid-vapor and solid-liquid interfaces. Initially, I followed the IK method to calculate interfacial tension from the pressure tensor for &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":104,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":22982,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How do you find grain size (in nm) of a polycrystalline alloy?","id":63870,"title":"How do you find grain size (in nm) of a polycrystalline alloy?","slug":"how-do-you-find-grain-size-in-nm-of-a-polycrystalline-alloy","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":null,"created_at":"2025-06-05T08:09:47.086Z","last_posted_at":"2025-06-05T10:11:29.900Z","bumped":true,"bumped_at":"2025-06-05T10:11:29.900Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, \nI have been trying to calculate the grain size of some polycrystalline CoCrNi alloy models. I created the polycrystalline structures in Atomsk, and then visualized them in OVITO. I know that Atomsk gives&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"visibility_reason_id":4,"tags":[],"tags_descriptions":{},"views":59,"like_count":0,"has_summary":false,"last_poster_username":"RajeshR","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":12231,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Langevin Thermostat in a Dynamic Group Affecting Fluid Temperature of Other Group: A Case Study of Flow Boiling","id":63645,"title":"Langevin Thermostat in a Dynamic Group Affecting Fluid Temperature of Other Group: A Case Study of Flow Boiling","slug":"langevin-thermostat-in-a-dynamic-group-affecting-fluid-temperature-of-other-group-a-case-study-of-flow-boiling","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":"https://matsci.org/uploads/default/optimized/3X/d/0/d040438d8eb20f88373da2cbb5dd020f7e3bfc2f_2_1024x533.jpeg","created_at":"2025-05-23T05:45:35.476Z","last_posted_at":"2025-05-23T08:25:31.305Z","bumped":true,"bumped_at":"2025-05-23T08:25:31.305Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Continuation of the previous post: Langevin Thermostat Preventing Boiling : Static vs Dynamic Group Conflicts In a Flow \nUpdates: \n\nFlow successfully occurs.\nDynamic group applied. Temperature at inlet maintains at 86k.\nC&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":115,"like_count":1,"has_summary":false,"last_poster_username":"fuadh","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":22499,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12288,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Unstable pressure","id":63584,"title":"Unstable pressure","slug":"unstable-pressure","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2025-05-20T12:57:56.136Z","last_posted_at":"2025-05-20T13:42:11.710Z","bumped":true,"bumped_at":"2025-05-20T13:42:11.710Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi all, \nI’ve faced an issue which is related to the used force fields and my experience and I would like to share it with you for figuring out my mistake. I recently came up with a need to validate the available DMF (N,&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":101,"like_count":0,"has_summary":false,"last_poster_username":"Russell_Kajouri","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18140,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Unexpected permeation of salt ions through the carbon atoms of the piston in a reverse osmosis desalination system","id":63543,"title":"Unexpected permeation of salt ions through the carbon atoms of the piston in a reverse osmosis desalination system","slug":"unexpected-permeation-of-salt-ions-through-the-carbon-atoms-of-the-piston-in-a-reverse-osmosis-desalination-system","posts_count":7,"reply_count":4,"highest_post_number":7,"image_url":"https://matsci.org/uploads/default/optimized/3X/2/2/22f45c7e99440c3978906d69aafd5748d54e3a4c_2_1024x576.png","created_at":"2025-05-18T07:24:11.779Z","last_posted_at":"2025-05-18T15:26:29.620Z","bumped":true,"bumped_at":"2025-05-18T15:26:29.620Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI am studying the reverse osmosis desalination process using a graphene oxide membrane through molecular dynamics simulation with LAMMPS. My system consists of a double-layer graphene oxide membrane, a saltwat&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":115,"like_count":1,"has_summary":false,"last_poster_username":"zahra_maleki","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":14909,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12115,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"System equilibrium","id":63505,"title":"System equilibrium","slug":"system-equilibrium","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2025-05-15T14:19:01.886Z","last_posted_at":"2025-05-15T14:32:20.293Z","bumped":true,"bumped_at":"2025-05-15T14:32:20.293Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi, \nI wanted to equilibrate my bulk system at specific temperature and pressure, and I used NPT ensemble. The temperature is easy to get close to the expected value with small fluctuations, but pressure does not. I chec&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":53,"like_count":0,"has_summary":false,"last_poster_username":"ruoyan","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":21075,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Fully funded PhD position on Molecular Dynamics of phase separation-controlled gene transcription   ","id":63357,"title":"Fully funded PhD position on Molecular Dynamics of phase separation-controlled gene transcription   ","slug":"fully-funded-phd-position-on-molecular-dynamics-of-phase-separation-controlled-gene-transcription","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-05-06T12:33:54.323Z","last_posted_at":"2025-05-06T12:33:54.426Z","bumped":true,"bumped_at":"2025-05-06T12:33:54.426Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Acute myeloid leukemia (AML) is a genetic disease in which gene mutations accumulate in hematopoietic stem cells thereby disturbing normal blood cell development. AML is extremely difficult to treat, and better treatment&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":34,"name":"job_posting","slug":"job-posting"}],"tags_descriptions":{},"views":81,"like_count":0,"has_summary":false,"last_poster_username":"PatrickOnck","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":22652,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Region style prism","id":62935,"title":"Region style prism","slug":"region-style-prism","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":"https://matsci.org/uploads/default/optimized/3X/e/f/ef10473bcd63a280bd3983160d1212e0bac56674_2_1024x339.jpeg","created_at":"2025-04-10T12:49:29.664Z","last_posted_at":"2025-04-10T12:49:29.817Z","bumped":true,"bumped_at":"2025-04-10T12:49:29.817Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am using LAMMPS Documentation (2 Apr 2025 version). \nFor thermal conductivity calculation of Diamond (111), I have this triclinic structure (freestanding). \n0.0 277.4474877 xlo xhi \n0.0 432.49783068 ylo yhi \n0.0 1&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":35,"like_count":0,"has_summary":false,"last_poster_username":"FnuAsrafuzzaman","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":21998,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"EuroSuperalloys","id":62356,"title":"EuroSuperalloys","slug":"eurosuperalloys","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-03-26T16:31:47.343Z","last_posted_at":"2025-03-26T16:31:47.532Z","bumped":true,"bumped_at":"2025-03-26T16:31:47.532Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear members of the MatSci Community, \nThe deadline for abstract submission for the \nEuroSuperalloys - THE symposium for all things superalloy, \nincluding modeling, DFT, atomistic simulations and machine learning approch&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":5,"name":"announcement","slug":"announcement"}],"tags_descriptions":{},"views":37,"like_count":0,"has_summary":false,"last_poster_username":"ErikB","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":14168,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Ti coating effect on diamond In-plane thermal conductivity","id":61672,"title":"Ti coating effect on diamond In-plane thermal conductivity","slug":"ti-coating-effect-on-diamond-in-plane-thermal-conductivity","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/3X/2/4/2451d9d56ef6601fcd972c9024133e6501bade63.jpeg","created_at":"2025-03-06T20:57:22.982Z","last_posted_at":"2025-03-22T08:58:51.980Z","bumped":true,"bumped_at":"2025-03-22T08:58:51.980Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI am working on Ti coating on top of diamond layer to figure out how the diamond in-plane thermal conductivity changes as the Ti coating thickness is changed. I am using LAMMPS for my NEMD simulation. \nNow, my&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":74,"like_count":1,"has_summary":false,"last_poster_username":"Germain","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":21998,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12740,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Heat capacity of a Lennard-Jones fluid using LAMMPS","id":61756,"title":"Heat capacity of a Lennard-Jones fluid using LAMMPS","slug":"heat-capacity-of-a-lennard-jones-fluid-using-lammps","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/optimized/3X/e/d/edf911d7210344ee6470962c55d8c486d357d706_2_1024x203.jpeg","created_at":"2025-03-10T15:00:45.610Z","last_posted_at":"2025-03-10T17:00:29.679Z","bumped":true,"bumped_at":"2025-03-10T17:00:29.679Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"As an introduction to molecular dynamics, I am using LAMMPS via Atomify to compute the heat capacity of a Lennard-Jones fluid. \nI have already implemented one method, which exploits the idea that Cv​ corresponds to the s&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":78,"like_count":2,"has_summary":false,"last_poster_username":"akohlmey","category_id":12,"op_like_count":1,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":22063,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"RAFFLE: A Python library for interface structure prediction","id":61657,"title":"RAFFLE: A Python library for interface structure prediction","slug":"raffle-a-python-library-for-interface-structure-prediction","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-03-06T13:32:51.040Z","last_posted_at":"2025-03-06T13:32:51.134Z","bumped":true,"bumped_at":"2025-03-06T13:32:51.134Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi everyone, \nWe’ve recently released RAFFLE, an open source Python/Fortran library for predicting interface structures. \nRAFFLE takes an iterative approach to structure search by generating candidate interfaces, learnin&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":52,"like_count":0,"has_summary":false,"last_poster_username":"nedanator","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":22008,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Energy Minimization Discrepancy in Mirrored vs. Distinct Graphene–Water Systems","id":61280,"title":"Energy Minimization Discrepancy in Mirrored vs. Distinct Graphene–Water Systems","slug":"energy-minimization-discrepancy-in-mirrored-vs-distinct-graphene-water-systems","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/3X/c/4/c4e9271191552e72d7ea5663274db469c89a4b27.jpeg","created_at":"2025-02-22T12:36:06.906Z","last_posted_at":"2025-02-22T15:06:42.318Z","bumped":true,"bumped_at":"2025-02-22T15:06:42.318Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI’m planning to study the pressure dependence of heat transfer in a graphene–water system. For computational efficiency, To generate different confining pressures of water I’d like to run simulations on a single &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":51,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":12,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":14217,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]}]}}