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abacus-develop

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

accelerate-metadynamics

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

ai2bmd

AI-powered ab initio biomolecular dynamics simulation

aimless-shooting

Aimless shooting algorithm in CP2K for transition path sampling

alphafold_non_docker

AlphaFold2 non-docker setup

ani-1xnr

Machine learning interatomic potential for condensed-phase reactive chemistry

ase-bimetall

Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles

ase-examples

A series of ASE examples, introducing the basic functionality and how to use the interfaces for cp2k, gpaw, lammps, openkim, quantum-espresso and siesta. All dependencies are available on conda-forge.

asetk

Toolkit using the Atomistic Simulation Environment (ASE)

atesa

Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.

atomeye

Modified fork of Ju Li's atomistic configuration viewer (http://li.mit.edu/Archive/Graphics/A/)

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

autodias

autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

autodock-gpu

AutoDock for GPUs and other accelerators

autovestadraw

A tool for drawing vaspcar file or cif file by VESTA automatically.

awesome-free-chatgpt

免费的 ChatGPT 镜像网站列表，持续更新。List of free ChatGPT mirror sites, continuously updated.

awesome-gpts

1000+ GPTs and 10 categories. 80+ Leaked Prompt，Awesome，chatgpt，Ai，prompt

biopython

Official git repository for Biopython (originally converted from CVS)

biotite

A comprehensive library for computational molecular biology

boroml

calcus

Quantum Chemistry Web Platform

charge_transfer_nnp

Graph neural network potential with charge transfer

chem101.6

plumed primary tutorial

chemical_kinetics_calculator

A small educational program to solve Erying equations and first/second order kinetics.

chenggroup.github.io

XMU Chenglab Wiki

cnt_water

code-wsy

Config files for my GitHub profile.

coelectrocatmapfiles

CATMAP input files and VASP structure files for Nature Catalysis CO electrooxidation manuscript

confined-water-analysis

Scripts to analyse MD trajectories of pure water as well as confined in nanotubes or by flat sheets (graphene, hBN)

contactanglecalculator

A TCL code for the calculation of contact angle of droplet wetting on solid substrates