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A simple and fast python library to handle the data generated from molecular dynamics simulations
Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
Free electron energy bands of an cubic crystals (sc, bcc and fcc) lattice in the approximation of an empty lattice for different directions.
ChemBlender is a Blender-based plugin for molecular structure visualizaiton that supports 3D modeling of organic molecules, crystal structures, and biomolecules.
Professional Visualization of Molecules and Structures for Scientists and Artiests.
免费开源按键可视化工具 Keyviz 的汉化版。Keyviz Chinese l10n fork.
Export Eigenvectors from Phonopy format to VESTA
An interface program of approximate spin-orbit coupling for spin-forbidden reactions involving multiple spin states.
A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
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, m…
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Fix lattice component(s) during relaxation in VASP
A Python library for electronic structure pre/post-processing
Bringing Old Photo Back to Life (CVPR 2020 oral)
Graphical Java application for managing BibTeX and BibLaTeX (.bib) databases