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The Novel Materials Discovery (NOMAD) LaboratoryThe NOMAD Laboratory is a community-effort web-based platform for the FAIR sharing and utilization of materials-science data. It offers cutting-edge tools for collecting, storing, presenting, and analyzing these data.
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82
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FireWorksQuestions related to the FireWorks high-throughput computing software and rocketsled, an optimization package for FireWorks. Bug reports should go directly to the GitHub Issues page.
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297
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Materials ProjectDiscuss the Materials Project, its website, data and infrastructure. The Materials Project is funded by the US Department of Energy, Basic Energy Sciences and additional partners.
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604
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OpenKIMDiscussion and questions related to the Open Knowledgebase of Interatomic Models (OpenKIM) including the online framework at openkim.org, contributing and using OpenKIM content (interatomic potentials, property calculations (tests), data, visualizers), the KIM API, and related topics. OpenKIM is funded by the US National Science Foundation.
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300
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pymatgenQuestions related to the pymatgen materials analysis code. Bug reports should go directly to the GitHub Issues page.
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310
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EMCEnhanced Monte Carlo (or EMC for short) provides a workflow environment, which allows you to control many simulations from one script. EMC consists of a workflow engine – EMC Setup – and a highly optimized MC simulation code. EMC Setup manages a directory structure in which EMC creates input structures using Monte Carlo and energetic principles.
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52
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KIM REVIEWKIM REVIEW publishes commentaries on important articles related to classical molecular simulations of hard and soft matter materials and invites community participation through forum discussion.
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2
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ASEThe Atomic Simulation Environment (ASE) is a set of tools and Python
modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license. ASE provides interfaces to different codes through Calculators which are used together with the central Atoms object and the many available algorithms in ASE. |
110
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Science TalkGeneral discussion of any topics related to materials science. Ask questions or share new or interesting research, including your own!
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52
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MatminerQuestions related to the matminer, automatminer, matbench and figrecipes materials data mining packages.
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206
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dynasordynasor is a tool for calculating total and partial dynamic structure factors from molecular dynamics (MD) simulations. The main input consists of a trajectory from a MD simulation, i.e., a file containing snapshots of the particle coordinates, and optionally velocities that correspond to consecutively and equally spaced points in (simulation) time.
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10
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3
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29
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AMSETQuestions related to the amset electronic transport software. Bug reports should go directly to the GitHub Issues page.
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166
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excitingexciting is an all-electron, full-potential computer package for first-principles calculations, based on (linearized) augmented planewave + local orbital (L)APW+lo methods. This family of basis sets is known as the most precise numerical scheme to solve the Kohn-Sham equations of density-functional theory (DFT), reaching up to micro-Hartree precision.
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65
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AtomlyAtomly.net is a materials database based on high-throughput first-principles.
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1
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AtomateQuestions related to the Atomate materials science software. Bug reports should go directly to the GitHub Issues page.
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147
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29
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5
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OPTIMADEThe Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.
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DL_POLYDL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory.
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45
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MaRDAThe Materials Research Data Alliance (MaRDA) is a community-led network focused on connecting and integrating materials research data infrastructure. MaRDA Working Groups (WGs) are intended to accelerate progress in specific ways.
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8
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MatscholarQuestions about the Matscholar website, Matscholar API, and mat2vec for data mining the scientific literature of materials with natural language processing (NLP).
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3
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1
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mofdscribemofdscribe is a toolbox for digital reticular chemistry
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aladynAnharmonic-LAttice-DYNamics (ALADYN) is a lattice dynamics package that contains five sets of stand-alone codes. It calculates thermodynamic and thermal transport properties of solid crystalline materials from data on their force and potential energy as a function of positions, using density functional theory or classical molecular dynamics as input data.
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