Dionysios Sema's 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
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.
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
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.
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
workshop-july-2020
Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020