The parallel Mineral Assemblage Gibbs Energy Minimization package

Graphics Processing Units Molecular Dynamics

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

一个用于与 Julia 进行通信的 Python 包。A Python package for communicating with Julia.

刷算法全靠套路，认准 labuladong 就够了！English version supported! Crack LeetCode, not only how, but also why.

A deep learning package for many-body potential energy representation and molecular dynamics

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

A book on modeling materials using VASP, ase and vasp

Software package that provides improved first-principles molecular dynamics with the aid of machine learning

Density-functional toolkit