jjiang-amoy Goto Github PK

2pt

Two phase approximation (solid + gas) for performing thermodynamic calculations on liquids.

aml

A... M... L...

chenggroup.github.io

XMU Chenglab Wiki

crane-modules-el8

Module (lmod) files for Crane (el8) [read-only mirror]

deepmd-kit

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

dmol-book

Deep learning for molecules and materials book

freud

Powerful, efficient particle trajectory analysis in scientific Python.

gdpy

Generating Deep Potential with Python

genice

A swiss army knife to generate proton-disordered ice structures.

gle4md

Utilities to generate input parameters for Generalized Langevin Equation thermostats

guides

Documentation Hugo theme Toha. https://github.com/hossainemruz/toha.

hcc-conda-recipes

Read-only mirror of the HCC conda recipes repo.

hcc-modules

Module (lmod) files that are common across all HCC resources. [Read-only mirror]

hcc-software-install-notes

Install notes and scripts for software on HCC resources. [Read-only mirror]

helloworld

hpc-toolset-tutorial

Tutorial for installing Open XDMoD, OnDemand, & ColdFront

hugo-toha.github.io

An example hugo static site with Toha theme.

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jjiang-amoy.github.io

jraph

A Graph Neural Network Library in Jax

lammps-logfile

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

mosp

msmbuilder

:building_construction: Statistical models for biomolecular dynamics :building_construction:

n2p2

n2p2 - A Neural Network Potential Package

pimd-tutorial

Inputs and hand-outs for a PIMD tutorial based on i-PI

ppafm

Classical force field model for simulating atomic force microscopy images.

programmingprojects

C++ Programming Tutorial in Chemistry

qmsm_tutorial

A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison

raspa2

Classical molecular simulation code

reann