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abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

crystallization-of-silicon

Tutorial: Crystallization of silicon using enhanced sampling simulations

csi-hacks-and-tricks

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

deepks-kit

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

deepmd-jax

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

deepmd-kit

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

deepmd-plumed

using deepmd models as CVs in plumed

deepmodeling_sphinx

Sphinx extension for DeepModeling projects

docker-images

Repository to host the Docker images files

docs

The home page of DeepModeling documentation.

dp-pimd

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

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

geo421-dptutorial

A quick tutorial of DeePMD for course GEO421.

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

h2o_pimd_dp

PIMD simulation of water with DP forcefield.

hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

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

order

:potable_water: A tool to characterize the local structure of liquid water by geometric order parameters.

phaseequilibriumwatericescan

Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional

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.