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/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"
chemshift/aenet
Atomic interaction potentials based on artificial neural networks
chemshift/ann_sampling
Learning free energy landscapes using artificial neural networks
chemshift/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
chemshift/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
chemshift/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
chemshift/dpdata
Manipulating DeePMD-kit, VASP, LAMMPS data formats.
chemshift/dpgen
The deep potential generator
chemshift/equivariant_electron_density
Generate and predict molecular electron densities with Euclidean Neural Networks
chemshift/Evolutionary-Algorithm
Evolutionary Algorithm using Python
chemshift/FitSNAP
Software for generating SNAP machine-learning interatomic potentials
chemshift/flare
An open-source Python package for creating fast and accurate interatomic potentials.
chemshift/flare_pp
A many-body extension of the FLARE code.
chemshift/forcebalance
Systematic force field optimization.
chemshift/INDEEDopt
chemshift/machine-learning-projects
chemshift/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
chemshift/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
chemshift/ML-ReaxFF
A machine learning procedure for ReaxFF force field development
chemshift/neat-python
Python implementation of the NEAT neuroevolution algorithm
chemshift/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
chemshift/NNfunctional
chemshift/parametrization_clean
Refactored ReaxFF parametrization project (that uses genetic algorithm + artificial neural network) to moreso comply with clean architecture.
chemshift/plumed2
Development version of plumed 2
chemshift/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.
chemshift/QUIP
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
chemshift/ReaxFF-Optimization
Training code used to optimize reaxff force field (via LAMMPS)
chemshift/SSAGES
Software Suite for Advanced General Ensemble Simulations
chemshift/SumoVizUnity
Master thesis: Post-visualization of pedestrian simulation data using the Unity game-engine
chemshift/workshop-july-2020
Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020