Stars
A Python package for manipulating atomistic data of software in computational science
XDATCAR_toolkit- A tool for convert XDATCAR to PDB
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
MACE foundation models (MP, OMAT, Matpes)
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
A repository for implementing graph network models based on atomic structures.
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules