Stephen R. Xie's repositories
alignn
Atomistic Line Graph Neural Network
BaderIntegration
Bader charge integration via continuous weight function
cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
cmlkit
tools for machine learning in condensed matter physics and quantum chemistry
cscribe
cmlkit plugin for the dscribe package
GASP-python
Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
e3nn_tutorial
repository and website for 3d euclidean equivariant neural network tutorial at IPAM, November 14, 2019
exmol
Explainer for black box models that predict molecule properties
geometric_algebra_attention
Geometric algebra attention mechanism for tensorflow, keras, pytorch, and jax
m3gnet
Universal material graph interatomic potential with three-body interactions
mlearn
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
mlff
Build neural networks for machine learning force fields with JAX
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
ocp
https://opencatalystproject.org/
roost
Representation Learning from Stoichiometry
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
Scientific-Inkscape
Scientific Inkscape: Inkscape extensions for figure resizing and editing
uf3
UF3: a python library for generating ultra-fast interatomic potentials
wildwood
Advanced random forest methods in Python