nap
nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials - Published in JOSS (2021)
https://github.com/mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
https://github.com/metatensor/metatrain
Training and evaluating machine learning models for atomistic systems.
pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
aiida-crystal-dft
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
https://github.com/lumol-org/lumol
Universal extensible molecular simulation engine
crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
https://github.com/anselmoo/atomistic-toolbox
An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen
https://github.com/aplowman/atomistic
Build atomistic structures such as grain boundaries with Python
muse-xtal
A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials
awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -