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  • lyx Public

    mirror of git://git.lyx.org/lyx

    C++ 2 Other Updated Feb 23, 2025
  • CrystKit Public

    CrystKit is a GAP package designed for the manipulation and analysis of crystallographic groups.

    GAP 2 Other Updated Dec 20, 2024
  • 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…

    Python GNU General Public License v3.0 Updated Nov 22, 2024
  • atomate2 is a library of computational materials science workflows

    Python Other Updated Nov 15, 2024
  • Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

    Python Other Updated Oct 2, 2024
  • LobsterPy Public

    Forked from JaGeo/LobsterPy

    Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

    Python BSD 3-Clause "New" or "Revised" License Updated Sep 13, 2024
  • A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).

    Jupyter Notebook 1 1 MIT License Updated Sep 11, 2024
  • Electronegativity equilibration model for atomic partial charges

    Fortran Apache License 2.0 Updated Aug 6, 2024
  • dftd4 Public

    Forked from dftd4/dftd4

    Generally Applicable Atomic-Charge Dependent London Dispersion Correction

    Fortran GNU Lesser General Public License v3.0 Updated Aug 6, 2024
  • rootshare Public

    Shell Updated Jul 19, 2024
  • surfflow Public

    Forked from fyalcin/surfflow

    High-throughput workflows to calculate surface energies of solids.

    Python MIT License Updated Jul 4, 2024
  • C GNU General Public License v3.0 Updated Jun 27, 2024
  • Builds 2D heterostructures via coincidence lattice theory.

    Python 2 1 MIT License Updated Jun 19, 2024
  • ChatMOF Public

    Forked from Yeonghun1675/ChatMOF

    Predict and Inverse design for metal-organic framework with large-language models (llms)

    Jupyter Notebook MIT License Updated Jun 4, 2024
  • multiboot Public

    Shell 2 Updated May 24, 2024
  • Hello-GPT Public

    GNU General Public License v3.0 Updated May 10, 2024
  • bash-it Public

    Forked from Bash-it/bash-it

    A community Bash framework.

    Shell MIT License Updated May 4, 2024
  • cnidcal Public

    Forked from nmdl-mizo/cnidcal
    Jupyter Notebook MIT License Updated Mar 2, 2024
  • This python script converts POSCAR (VASP) format in reciprocal coordinate to direct coordinate

    Python MIT License Updated Feb 20, 2024
  • Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.

    Python MIT License Updated Feb 20, 2024
  • Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.

    Python 1 Other Updated Feb 16, 2024
  • Official repository of the Wannier90 code

    Fortran GNU General Public License v2.0 Updated Feb 16, 2024
  • Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

    Python MIT License Updated Feb 3, 2024
  • XtalComp Public

    Forked from alliepiper/XtalComp

    Compare two descriptions of crystal structures to see if the have the same underlying structure

    C++ Other Updated Feb 1, 2024
  • A collection of GRUB files and scripts that will allow you to create a pendrive capable of booting different ISO files

    Shell GNU General Public License v3.0 Updated Dec 1, 2023
  • ChatGPT Public

    Forked from markchiang/ChatGPT

    ChatGPT API example, using the gpt-3.5-turbo model.

    Jupyter Notebook 1 GNU General Public License v3.0 Updated Mar 5, 2023
  • cryst Public

    Forked from gap-packages/cryst

    Computing with crystallographic groups

    GAP Other Updated Jan 19, 2023
  • example Public

    Forked from gap-packages/example

    GAP Example Package

    GAP GNU General Public License v2.0 Updated Jan 3, 2023
  • Code documentation written as code! How novel and totally my idea!

    JavaScript Updated Aug 23, 2022
  • hsnf Public

    Forked from lan496/hsnf

    Computing Hermite normal form and Smith normal form with transformation matrices

    Python MIT License Updated Aug 19, 2022