accelerate-metadynamics

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

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"

amptorch

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

astroconfig

astroconfig4

atomicgallery

Few scripts for drawing atomic structures

bepy

dailyscripts

Some scripts used frequently in my daily research work ...

deepmd-kit

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

dpgen

The deep potential generator

gaft

A Genetic Algorithm Framework in Python

gasol

A general Genetic Algorithm Solver in C++

gdpx-feedstock

A conda-smithy repository for gdpx.

gdpy

Generating Deep Potential with Python

gdpyworkshop

Some materials (tests, examples, tutorials...) for using GDPy.

hsulab

hsulab.github.io

Personal Website of Jiayan Xu

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

matrixfactorization

Thesis for Applied Mathematics - Polar Decomposition for 3x3 Matrix

multivasp

multiiiii VASP!!!

scaks-hub

SCAKS-Hub: A flask-powered web app for micro-kinetics analysis

snippets

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

vaspy

Manipulating VASP files with Python.

workshop-july-2023

Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023