Yi-FanLi

DP-PIMD

A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.

pi_pp

A python script to postprocess Path Integral MD trajectory generated by LAMMPS.

deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

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

PIMD_Tutorial

This is a repo to store a tutorial on PIMD simulation of water.

Yi-FanLi.github.io

Yifan Li's personal website.

Crystallization-of-Silicon

Tutorial: Crystallization of silicon using enhanced sampling simulations

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

CSI-hacks-and-tricks

This repository contains information for compiling and running software connected to the CSI project

deepmd-jax

A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.

deepmodeling_sphinx

Sphinx extension for DeepModeling projects

docker-images

Repository to host the Docker images files

docs

The home page of DeepModeling documentation.

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

dpti

h2o_MD_analysis

Analysis of the MD trajectories of the H2O system.

h2o_pimd_dp

PIMD simulation of water with DP forcefield.

i-pi

i-PI: a universal force engine

installer

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

lammps

Public development project of the LAMMPS MD software package

lammps-dp-feedstock

A conda-smithy repository for lammps-dp.

libdeepmd-feedstock

A conda-smithy repository for libdeepmd.

MSE512-Final

The final project of MSE512: Phase Transformations in Materials: Theory and Simulation

PhononTutorial

This repo is the tutorial on how to do phonon calculations.

pimd_langevin_test_results

This repo stores the test results and reference output for fix pimd/langevin in LAMMPS.

workshop-july-2023

Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023