Gang Seob Jung's repositories
TorchANITutorials
Colab Tutorial for TorchANI Training
torchani_gs
Accurate Neural Network Potential on PyTorch
LMPTorch
The codes allow LAMMPS communicate with python codes
dftbplus
DFTB+ general package for performing fast atomistic simulations
MolGAN
Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs
phaseField
PRISMS-PF: An Open-Source Phase-Field Modeling Framework
OpenFOAM-7
OpenFOAM Foundation repository for OpenFOAM version 7
colvars
Collective variables module for molecular simulation and analysis programs
moose
Multiphysics Object Oriented Simulation Environment
phonopy
Phonon code
lammps
Public development project of the LAMMPS MD software package
phono3py
A simulation package of phonon-phonon interaction related properties
PolyGraphene
Generation of polycrystalline graphene models
q-e
Mirror of the Quantum ESPRESSO repository
DFTBparaopt
DFTB parameter optimization tools
practical-pytorch
PyTorch tutorials demonstrating modern techniques with readable code
debyer
Debye's scattering equation & other analysis of atomistic models.
MolGAN-pytorch
Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)