Stars
Quantum chemistry and solid state physics software package
Chemical kinetics, thermodynamics, and transport tool suite
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
FAIR Chemistry's library of machine learning methods for chemistry
A deep learning package for many-body potential energy representation and molecular dynamics
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
Atomistic simulation hands on tutorial on Matlantis
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
ab-Initio Configuration Sampling tool kit (abICS)
SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.
Defect structure-searching employing chemically-guided bond distortions
A book on modeling materials using VASP, ase and vasp
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…
An open library for the analysis of molecular dynamics trajectories