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2rdm

2RDM-Hubbardmodel

atomate2_other_forcefields

atomate2 with more forcefields

b-opt

Basis optimization through automatic differentiation in pytorch

cgcnn

dsky-differentiable-spin-chain-on-skyrmion

emmet_onsite_dm_removed

Be a master builder of databases of material properties. Avoid the Kragle.

ensembledft-ml

m3gnet

Universal material graph interatomic potential with three-body interactions

mace

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

matgl_lmdb

Graph deep learning library for materials

matsciml_alexandria

Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.

mlf-3d

nequip_ddp

NequIP is a code for building E(3)-equivariant interatomic potentials

pymatgen_magnetic_moments

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 Project.

pytorch_runstats

Running/online statistics for PyTorch

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

utils

Different utilities used by our group