Pinned Repositories
active-learning-md
Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide"
aenet
Atomic interaction potentials based on artificial neural networks
ann_sampling
Learning free energy landscapes using artificial neural networks
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
dpdata
Manipulating DeePMD-kit, VASP, LAMMPS data formats.
dpgen
The deep potential generator
equivariant_electron_density
Generate and predict molecular electron densities with Euclidean Neural Networks
Evolutionary-Algorithm
Evolutionary Algorithm using Python
chemshift's Repositories
chemshift/python-reaxff
python wrappers for generating training files for the ReaxFF code