Guancred

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

diffusion-coefficient

Calculate the Diffusion Coefficient using LAMMPS

GEMDAT

Python toolkit for molecular dynamics analysis

High-throughput-screens-corrosion-resistant-binary-magnesium-alloy

perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

Phonon-at-T

phononDoS_tutorial

Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"

structural_descriptors_repo

adding effective and O'Keeffe coordination numbers

VASP_script

Useful scripts for VASP

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Guancred/diffusion-coefficient

Calculate the Diffusion Coefficient using LAMMPS

Guancred/GEMDAT

Python toolkit for molecular dynamics analysis

Guancred/High-throughput-screens-corrosion-resistant-binary-magnesium-alloy

Guancred/perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

Guancred/Phonon-at-T

Guancred/phononDoS_tutorial

Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"

Guancred/structural_descriptors_repo

adding effective and O'Keeffe coordination numbers

Guancred/VASP_script

Useful scripts for VASP