Pinned Repositories
CGAT
Crystal graph attention neural networks for materials prediction
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
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.
JonathanSchmidt1's Repositories
JonathanSchmidt1/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.
JonathanSchmidt1/2RDM
2RDM-Hubbardmodel
JonathanSchmidt1/atomate2_other_forcefields
atomate2 with more forcefields
JonathanSchmidt1/B-OPT
Basis optimization through automatic differentiation in pytorch
JonathanSchmidt1/cgcnn
JonathanSchmidt1/DSKY-Differentiable-spin-chain-on-skyrmion
JonathanSchmidt1/emmet_onsite_dm_removed
Be a master builder of databases of material properties. Avoid the Kragle.
JonathanSchmidt1/EnsembleDFT-ML
JonathanSchmidt1/m3gnet
Universal material graph interatomic potential with three-body interactions
JonathanSchmidt1/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
JonathanSchmidt1/MLF-3D
JonathanSchmidt1/nequip_ddp
NequIP is a code for building E(3)-equivariant interatomic potentials
JonathanSchmidt1/pytorch_runstats
Running/online statistics for PyTorch
JonathanSchmidt1/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
JonathanSchmidt1/matgl_lmdb
Graph deep learning library for materials
JonathanSchmidt1/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.
JonathanSchmidt1/utils
Different utilities used by our group