bujianbusan123-alt
Liang Xu, Postgraduate Institute of Functional Nano & Soft Materials Soochow University Dushu-Lake Campus, 199 Ren’ai Rd, Suzhou Industrial Park, Suzhou
Soochow UniversitySuzhou
bujianbusan123-alt's Stars
advancesoftcorp/lammps
Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
materialsvirtuallab/matgl
Graph deep learning library for materials
dspoel/IR-Spectra
Code and examples to compute IR spectra from normal mode analysis
CMMRLab/LUNAR
JaGeo/IR
Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
team-mayes/best_practice_pmf
Best Practices document to be submitted to the Living Journal of Computational Molecular Science
VASPsol/VASPsol
yuxiangwang321/HydrogenBondCalculator
a Tcl code to calculate the 1D and 2D distributions of hydrogen bond density and strength
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
mbatgh/gmxstrain
A script for the calculation of finite temperature elastic constants of molecular crystals, using stress/strain data from MD simulations
vitroid/GenIce
A swiss army knife to generate proton-disordered ice structures.
ricalessandri/Martini3-small-molecules
Martini 3 small-molecule database
evoyiatzis/elastic_constants
conversion of lammps scripts to python code using PyLammps interface
rememberBr/HRTEM
zorkzou/UniMoVib
a unified interface for molecular harmonic vibrational frequency calculations
smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
ZeliangSu/VaspRoutine
Scripts for DFT calculation
raman-sc/VASP
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
jrschmidt2/periodic-NBO
openforcefield/openff-forcefields
Force fields produced by the Open Force Field Initiative
zoowe/tpot
wxmwy/ShengBTE
This is a GPU optimized version of ShengBTE.
paduagroup/fftool
Tool to build force field input files for molecular simulation
lasphub/MMLPS
yassouali/pytorch-segmentation
:art: Semantic segmentation models, datasets and losses implemented in PyTorch.
binary-husky/gpt_academic
为GPT/GLM等LLM大语言模型提供实用化交互接口,特别优化论文阅读/润色/写作体验,模块化设计,支持自定义快捷按钮&函数插件,支持Python和C++等项目剖析&自译解功能,PDF/LaTex论文翻译&总结功能,支持并行问询多种LLM模型,支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, moss等。
GitHubDaily/GitHubDaily
坚持分享 GitHub 上高质量、有趣实用的开源技术教程、开发者工具、编程网站、技术资讯。A list cool, interesting projects of GitHub.
Eigenstate/vmd-python
Installable VMD as a python module
openai/whisper
Robust Speech Recognition via Large-Scale Weak Supervision