Jiayan Xu's repositories
accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
DailyScripts
Some scripts used frequently in my daily research work ...
MatrixFactorization
Thesis for Applied Mathematics - Polar Decomposition for 3x3 Matrix
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"
AtomicGallery
Few scripts for drawing atomic structures
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
ComfyUI
The most powerful and modular stable diffusion GUI, api and backend with a graph/nodes interface.
deepmd-jax
A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.
gdpx-feedstock
A conda-smithy repository for gdpx.
GDPyWorkshop
Some materials (tests, examples, tutorials...) for using GDPy.
gocia
Global Optimizer for Clusters, Interfaces, and Adsorbates
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.
mace-jax
Equivariant machine learning interatomic potentials in JAX.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
workshop-july-2023
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023