morrowchem Goto Github PK

compphy

Computational physics in python - https://github.com/rajeshrinet/compPhy

fullrmc

It's a Reverse Monte Carlo (RMC) package, designed with Artificial intelligence and Reinforcement Machine Learning algorithms to solve atomic/molecular model structure by moving its atoms positions until they have the greatest consistency with a set of experimental data and definitions.

how-to-validate-potentials

Some tutorial-style examples for validating machine-learned interatomic potentials

how-to-validate-potentials-demo

Tutorial notebooks for the validation of machine learned interatomic potentials, to accompany arXiv:2211.12484 [physics.chem-ph]

mace

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

matscipy

Materials science with Python at the atomic-scale

morrowchem

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

ringsstatisticsmatter.jl

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

smc

testing-framework

understanding_defects

Analysis code for the publication "Understanding Defects in Amorphous Silicon with Million-Atom Simulations and Machine Learning"