ai2-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

al-folio

A beautiful, simple, clean, and responsive Jekyll theme for academics

chenggroup.github.io

XMU Chenglab Wiki

chiahsinchu

cp2k

Quantum chemistry and solid state physics software package

cp2kdata

cp2k postprocessing tools

deepks-kit

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

deepmd-kit

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

dmff

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

dpana

useful tools while doing my research

dpdata

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

dpgen

The deep potential generator

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

extending-and-modifying-lammps-writing-your-own-source-code

Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt

freeenergy

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

jarvis-tools-notebooks

lammps

Public development project of the LAMMPS MD software package

lammps-developer-tutorial-ikkem

LAMMPS developer tutorial used in IKKEM HPC.

lammps-user-conp2

updated constant potential plugin for LAMMPS

leetcode-master

《代码随想录》LeetCode 刷题攻略：200道经典题目刷题顺序，共60w字的详细图解，视频难点剖析，50余张思维导图，支持C++，Java，Python，Go，JavaScript等多语言版本，从此算法学习不再迷茫！🔥🔥 来看看，你会发现相见恨晚！🚀

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

neural-subgraph-learning-gnn

notero

A Zotero plugin for syncing items into Notion

ops_tutorial

Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling

papercollector

peregrine

Peregrine: A Pattern-Aware Graph Mining System

pmda

Parallel algorithms for MDAnalysis

pub_repository

publications