Atomic interaction potentials based on artificial neural networks

A GUI program for plotting Minimal energy path on potential energy surface.

Official MPICH Repository

PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization

Hiragana/Katakana Speed Reading Quiz in Command Line !! 😎

Ab initio simulator for thermal transport and lattice anharmonicity

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 …

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

Python - 100天从新手到大师