Pinned Repositories
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
DailyScripts
Some scripts used frequently in my daily research work ...
GDPy
Generating Deep Potential with Python
MatrixFactorization
Thesis for Applied Mathematics - Polar Decomposition for 3x3 Matrix
snippets
hsulab's Repositories
hsulab/GDPy
Generating Deep Potential with Python
hsulab/accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
hsulab/DailyScripts
Some scripts used frequently in my daily research work ...
hsulab/MatrixFactorization
Thesis for Applied Mathematics - Polar Decomposition for 3x3 Matrix
hsulab/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"
hsulab/amptorch
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
hsulab/astroconfig
hsulab/astroconfig4
hsulab/AtomicGallery
Few scripts for drawing atomic structures
hsulab/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
hsulab/snippets
hsulab/ComfyUI
The most powerful and modular stable diffusion GUI, api and backend with a graph/nodes interface.
hsulab/deepmd-jax
A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.
hsulab/dpgen
The deep potential generator
hsulab/Equi-NN
hsulab/gaft
A Genetic Algorithm Framework in Python
hsulab/GASol
A general Genetic Algorithm Solver in C++
hsulab/gdpx-feedstock
A conda-smithy repository for gdpx.
hsulab/GDPyWorkshop
Some materials (tests, examples, tutorials...) for using GDPy.
hsulab/gocia
Global Optimizer for Clusters, Interfaces, and Adsorbates
hsulab/hsulab
hsulab/hsulab.github.io
Personal Website of Jiayan Xu
hsulab/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
hsulab/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
hsulab/mace-jax
Equivariant machine learning interatomic potentials in JAX.
hsulab/multiVASP
multiiiii VASP!!!
hsulab/scaks-hub
SCAKS-Hub: A flask-powered web app for micro-kinetics analysis
hsulab/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
hsulab/VASPy
Manipulating VASP files with Python.
hsulab/workshop-july-2023
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023