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ca-nac

Concentric Approximation - Non-adiabatic Coupling

chatgpt

🔮 ChatGPT Desktop Application (Mac, Windows and Linux)

chinese-std-gb-t-7714-related-csl

GB/T 7714相关的csl以及Zotero使用技巧及教程。

curie-temperature

A user friendly tools using Monte Carlo simulations for estimation of Curie temperature

deepl-crack

Bypass 5,000 characters, Remove edit restriction, Use DeepL Pro Account Cookies/DeepL Api Free Token to translate, Unlock Formal/informal tone, Randomize fingerprint

eigenvector_weighted_phonon_dispersion

plot eigenvector weighted phonon dispersion with band.yaml file

free-programming-books-zh_cn

:books: 免费的计算机编程类中文书籍，欢迎投稿

hefei-namd

ab-initio nonadiabatic molecular dynamics program

irrep

irvsp

Please cite this code: J. Gao, Q. Wu, C. Persson, Z. Wang, Irvsp: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

misc

Miscellaneous auxiliary scripts for QE, BGW, etc.

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

project

pycdt

python

qeirreps

regou

热狗在线 最新地址 永久地址 草榴1024 ciligou bthub caoliu

vampire

Atomistic simulator for magnetic materials

vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vaspberry

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

vaspvib2xsf

Visualize vibrational modes from VASP calculations