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.

Free ChatGPT&DeepSeek API Key，免费ChatGPT&DeepSeek API。免费接入DeepSeek API和GPT4 API，支持 gpt | deepseek | claude | gemini | grok 等排名靠前的常用大模型。

A repository for implementing graph network models based on atomic structures.

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

A blog for understanding graph neural network

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

MBX is an energy and force calculator for data-driven many-body simulations.

i-PI: a universal force engine

Public development project of the LAMMPS MD software package

The Obsidian Vault for all my deep learning knowledges, notes and labs

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

Radial Distribution Function(rdf) 镜像分布函数计算

An attempt to port LAMMPS through a Python wrapper

2012-2018读过的电子书 && 手机上的铃声合集(冒险岛音乐)

Graphics Processing Units Molecular Dynamics

Collection of ANalysis DEsigned for Large-scale Atomic simulations