Materials Science Community Discourse

Topic	Replies	Views	Activity
Materials Project Database Release Log Materials Project Data/API [Edit by admin: Database version logs are now maintained in our public documentation available at Database Versions - Materials Project Documentation] We’ve released a new revision of the Materials Project database as p…	19	22876	September 30, 2021
Welcome to Materials Project Discussion Materials Project	1	10222	October 2, 2015
Incorporating Fluorene (C13H10) into EMC with OPLS-AA/2024 – Missing Typing Rules EMC	1	19	March 29, 2026
Exceeded iteration error while running with coarse grained force field EMC	1	7	March 28, 2026
Examples of GCMC of gas adsorption onto a surface GULP gulp	0	3	March 28, 2026
Applying compute temp/partial to rigid bodies: Does fix langevin + fix_modify work? LAMMPS General Discussion lammps	7	38	March 28, 2026
How to print string literal as a thermo column? LAMMPS Beginners	2	36	March 28, 2026
How to find VASP input file from MP Materials Project	4	355	March 28, 2026
Lammps + reaxx + kokkos LAMMPS Development	15	103	March 27, 2026
New constraint solver LAMMPS	2	45	March 27, 2026
Simulation of solutions of paramagnetic ions LAMMPS Development howto	12	109	March 27, 2026
Using DXA algorithm 2.0 with python interface OVITO	0	9	March 27, 2026
Launchpad can't connect to mongodb with perfectly valid credentials[SOLVED] FireWorks	2	6	March 27, 2026
Fix bond/break breaks bonds and reports breakage incorrectly? LAMMPS General Discussion bug-report , lammps	11	53	March 27, 2026
Primitive cell - any way to access? Materials Project	5	29	March 26, 2026
Downloading Site-Specific XAS Spectra (FEFF) with Structures and Full Properties Materials Project howto	10	36	March 26, 2026
Bug of ase.build.surface? ASE	1	15	March 26, 2026
Lennard-Jones energy LAMMPS Beginners	2	19	March 26, 2026
Questions about SQS generation for ceramic systems (e.g., Li-rich layered oxides) Alloy Theoretic Automated Toolkit (ATAT)	2	38	March 24, 2026
Anomaly in autonomous LaH10 screening (Tc ~ 60.3K, lambda = 46.8) – Seeking peer-review on EPW/phonon logs Materials Project	0	12	March 24, 2026
Stone–Wales Defect in Two-Dimensional Heterostructure: Problem in Equilibration LAMMPS General Discussion	2	22	March 24, 2026
Bond angle calculation & bond evolution during deformation using lammps LAMMPS General Discussion	2	27	March 24, 2026
How to visualize region‐based walls (wall/gran) in LAMMPS? LAMMPS General Discussion	6	191	March 23, 2026
NEMD temperature spiking to 1000K at grain boundary LAMMPS General Discussion	8	90	March 22, 2026
Fix ave/atom always return 0, unless the average is made on one single value LAMMPS lammps	1	23	March 18, 2026
Energy drift in NVE stage of spin-lattice dynamics LAMMPS General Discussion	2	37	March 18, 2026
Problem with neb LAMMPS	5	38	March 18, 2026
Access eatom on device LAMMPS Development howto , kokkos	8	60	March 18, 2026
Awkward behavior of two overlapped particle with pure negative gaussian attraction at the center (barrier exists) LAMMPS General Discussion lammps	10	40	March 17, 2026
Inquiry regarding GPU acceleration for Spin-Lattice Dynamics (SLD) with MLIAPs LAMMPS Development	6	56	March 17, 2026

Materials Project Database Release Log

[Edit by admin: Database version logs are now maintained in our public documentation available at Database Versions - Materials Project Documentation] We’ve released a new revision of the Materials Project database as p…