Pinned Repositories
symbolic-regression-utilities
alignn
Atomistic Line Graph Neural Network
aviary
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.
uf3-archived
uf3
UF3: a python library for generating ultra-fast interatomic potentials
sxie22's Repositories
sxie22/uf3-archived
sxie22/alignn
Atomistic Line Graph Neural Network
sxie22/aviary
sxie22/BaderIntegration
Bader charge integration via continuous weight function
sxie22/cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
sxie22/cmlkit
tools for machine learning in condensed matter physics and quantum chemistry
sxie22/cscribe
cmlkit plugin for the dscribe package
sxie22/GASP-python
Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
sxie22/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
sxie22/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
sxie22/e3nn_tutorial
repository and website for 3d euclidean equivariant neural network tutorial at IPAM, November 14, 2019
sxie22/exmol
Explainer for black box models that predict molecule properties
sxie22/geometric_algebra_attention
Geometric algebra attention mechanism for tensorflow, keras, pytorch, and jax
sxie22/m3gnet
Universal material graph interatomic potential with three-body interactions
sxie22/mlearn
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
sxie22/mlff
Build neural networks for machine learning force fields with JAX
sxie22/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
sxie22/ocp
https://opencatalystproject.org/
sxie22/roost
Representation Learning from Stoichiometry
sxie22/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
sxie22/Scientific-Inkscape
Scientific Inkscape: Inkscape extensions for figure resizing and editing
sxie22/stable-diffusion
sxie22/symbolic-regression-utilities
sxie22/uf3
UF3: a python library for generating ultra-fast interatomic potentials
sxie22/wildwood
Advanced random forest methods in Python