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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

fitsnap

Software for generating SNAP machine-learning interatomic potentials

flare

An open-source Python package for creating fast and accurate interatomic potentials.

flare_pp

A many-body extension of the FLARE code.

forcebalance

Systematic force field optimization.

indeedopt

machine-learning-projects

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

ml-reaxff

A machine learning procedure for ReaxFF force field development

neat-python

Python implementation of the NEAT neuroevolution algorithm

nequip

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

nnfunctional

parametrization_clean

Refactored ReaxFF parametrization project (that uses genetic algorithm + artificial neural network) to moreso comply with clean architecture.

plumed2

Development version of plumed 2

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python-reaxff

python wrappers for generating training files for the ReaxFF code

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

reaxff-optimization

Training code used to optimize reaxff force field (via LAMMPS)

ssages

Software Suite for Advanced General Ensemble Simulations

sumovizunity

Master thesis: Post-visualization of pedestrian simulation data using the Unity game-engine