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Awesome

An open API service indexing awesome lists of open source software.

Projects in Awesome Lists tagged with computational-materials-science

A curated list of projects in awesome lists tagged with computational-materials-science .

https://github.com/microsoft/mattersim

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

ai4materials ai4science computational-materials-science foundation-models machine-learning machine-learning-force-field materials-science mlff

Last synced: 14 May 2025

https://github.com/CederGroupHub/chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

atomistic-simulations charge-distribution charge-transport computational-materials-science force-fields graph-neural-networks machine-learning

Last synced: 04 May 2025

https://github.com/arosen93/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow

Last synced: 08 Feb 2025

https://github.com/Quantum-Accelerators/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow

Last synced: 07 May 2025

https://github.com/jageo/lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

chemical-bonding computational-chemistry computational-materials-science materials-informatics plotting python

Last synced: 09 Apr 2025

https://github.com/llnl/exaca

Cellular automata code for alloy nucleation and solidification written with Kokkos

additive-manufacturing cellular-automata computational-materials-science kokkos microstructure

Last synced: 07 Apr 2025

https://github.com/LLNL/ExaCA

Cellular automata code for alloy nucleation and solidification written with Kokkos

additive-manufacturing cellular-automata computational-materials-science kokkos microstructure

Last synced: 10 Mar 2025

https://github.com/jan-janssen/langsim

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

atomistic-simulations computational-materials-science langchain large-language-models

Last synced: 09 Apr 2025

https://github.com/jageo/advanced_jobflow_tutorial

This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

automation computational-chemistry computational-materials-science workflows

Last synced: 13 Apr 2025

https://github.com/molssi-seamm/seamm

The core of the SEAMM environment and graphical interface.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Apr 2025

https://github.com/zhubonan/cellbase.jl

Package providing base types for representing/manipulating periodic crystal structures.

computational-materials-science crystallography

Last synced: 28 Apr 2025

https://github.com/molssi-seamm/psi4_step

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

computational-chemistry computational-materials-science molssi molssi-seamm psi4

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/molsystem

Molsystem provides a general class for handling molecular and periodic systems

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Feb 2025

https://github.com/molssi-seamm/lammps_step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

computational-chemistry computational-materials-science lammps molssi molssi-seamm

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/mopac_step

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

computational-chemistry computational-materials-science molssi molssi-seamm mopac

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/loop_step

A SEAMM plug-in which provides loops in flowcharts.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/seamm_util

Utility classes and functions that support other MolSSI tools

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/packmol_step

A SEAMM plug-in for building periodic boxes of fluid using Packmol

computational-chemistry computational-materials-science molssi molssi-seamm packmol

Last synced: 22 Mar 2025

https://github.com/molssi-seamm/crystal_builder_step

A SEAMM plug-in for building crystals from prototypes.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 30 Apr 2025

https://github.com/molssi-seamm/control_parameters_step

A plug-in for control parameters, e.g. command line arguments, for SEAMM

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Feb 2025

https://github.com/molssi-seamm/supercell_step

A SEAMM plug-in for building supercells of periodic systems.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Feb 2025

https://github.com/molssi-seamm/seamm_ff_util

Read and write forcefields, assigns them to molecules, and create energy expressions.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 14 Apr 2025

https://github.com/molssi-seamm/from_smiles_step

A SEAMM plug-in for creating structures from a SMILES string.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 29 Apr 2025

https://github.com/molssi-seamm/forcefield_step

A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 19 Feb 2025

https://github.com/molssi-seamm/system_step

A step for working with the molecular/crystal system in SEAMM

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Feb 2025

https://github.com/molssi-seamm/set_cell_step

A SEAMM plug-in for setting the periodic (unit) cell.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 30 Mar 2025

https://github.com/molssi-seamm/read_structure_step

A SEAMM plug-in to read and write common formats in computational chemistry

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Apr 2025

https://github.com/molssi-seamm/table_step

A SEAMM plug-in for data tables in a flowchart.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 25 Feb 2025