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