Name: Xi Tan
Type: User
Company: Huazhong University of Science and Technology
Bio: I am Xi Tan, a master's student from Huazhong University of Science and Technology, China. --------- ------------
Location: Huazhong University of Science and Technology,Wuhan, China
Xi Tan's Projects
An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
Python Code for Processing LAMMPS Data generated for two data types: LAMMPS trajectory file and LAMMPS dump files. Subsequently, the code involves post-processing of the data to give interfacial heat flux, temperature discontinuity and ultimately interfacial conductance using the atomistic nodal approach. Pythode code is also presented as a workflo
BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field tailored for accurate and practical electrolyte simulations.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
Pretrained universal neural network potential for charge-informed atomistic modeling
Force field for ionic liquids.
《动手学深度学习》:面向中文读者、能运行、可讨论。中英文版被全球200所大学采用教学。
A deep learning package for many-body potential energy representation and molecular dynamics
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
FLAME: a library for atomistic modeling environments
Graphics Processing Units Molecular Dynamics
Gromacs local stress code forked from https://bitbucket.org/mdstresslib/gromacs-ls-4.5.5
high dimensional neural network potential
A hierarchical approach of generating MD simulation-ready tiled graphene oxide stacks
JDFTx: software for joint density functional theory
Public development project of the LAMMPS MD software package
EChemDID and various USER packages for LAMMPS.
updated constant potential plugin for LAMMPS
A simple and fast python library to handle the data generated from molecular dynamics simulations
NEP machine learning potential in LAMMPS
CPU version of NEP
A python interface of NEP
Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/