Pinned Repositories
lammps
Public development project of the LAMMPS MD software package
deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models
DP-PIMD
A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
GEO421-DPTutorial
A quick tutorial of DeePMD for course GEO421.
PhaseEquilibriumWaterIceSCAN
Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
pi_pp
A python script to postprocess Path Integral MD trajectory generated by LAMMPS.
PIMD_Tutorial
This is a repo to store a tutorial on PIMD simulation of water.
Yi-FanLi.github.io
Yifan Li's personal website.
Yi-FanLi's Repositories
Yi-FanLi/DP-PIMD
A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
Yi-FanLi/pi_pp
A python script to postprocess Path Integral MD trajectory generated by LAMMPS.
Yi-FanLi/deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models
Yi-FanLi/GEO421-DPTutorial
A quick tutorial of DeePMD for course GEO421.
Yi-FanLi/PhaseEquilibriumWaterIceSCAN
Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
Yi-FanLi/PIMD_Tutorial
This is a repo to store a tutorial on PIMD simulation of water.
Yi-FanLi/Yi-FanLi.github.io
Yifan Li's personal website.
Yi-FanLi/Crystallization-of-Silicon
Tutorial: Crystallization of silicon using enhanced sampling simulations
Yi-FanLi/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
Yi-FanLi/CSI-hacks-and-tricks
This repository contains information for compiling and running software connected to the CSI project
Yi-FanLi/deepmd-jax
A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.
Yi-FanLi/deepmodeling_sphinx
Sphinx extension for DeepModeling projects
Yi-FanLi/docker-images
Repository to host the Docker images files
Yi-FanLi/docs
The home page of DeepModeling documentation.
Yi-FanLi/dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
Yi-FanLi/dpdispatcher
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
Yi-FanLi/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
Yi-FanLi/dpti
Yi-FanLi/h2o_MD_analysis
Analysis of the MD trajectories of the H2O system.
Yi-FanLi/h2o_pimd_dp
PIMD simulation of water with DP forcefield.
Yi-FanLi/i-pi
i-PI: a universal force engine
Yi-FanLi/installer
Yi-FanLi/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
Yi-FanLi/lammps
Public development project of the LAMMPS MD software package
Yi-FanLi/lammps-dp-feedstock
A conda-smithy repository for lammps-dp.
Yi-FanLi/libdeepmd-feedstock
A conda-smithy repository for libdeepmd.
Yi-FanLi/MSE512-Final
The final project of MSE512: Phase Transformations in Materials: Theory and Simulation
Yi-FanLi/PhononTutorial
This repo is the tutorial on how to do phonon calculations.
Yi-FanLi/pimd_langevin_test_results
This repo stores the test results and reference output for fix pimd/langevin in LAMMPS.
Yi-FanLi/workshop-july-2023
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023