-
-
CrystKit Public
CrystKit is a GAP package designed for the manipulation and analysis of crystallographic groups.
-
gpt_academic Public
Forked from 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, m…
Python GNU General Public License v3.0 UpdatedNov 22, 2024 -
atomate2 Public
Forked from materialsproject/atomate2atomate2 is a library of computational materials science workflows
Python Other UpdatedNov 15, 2024 -
pymatgen Public
Forked from materialsproject/pymatgenPython 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 UpdatedOct 2, 2024 -
LobsterPy Public
Forked from JaGeo/LobsterPyPackage 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 UpdatedSep 13, 2024 -
interface_master Public
Forked from nmdl-mizo/interface_masterA python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).
-
multicharge Public
Forked from grimme-lab/multichargeElectronegativity equilibration model for atomic partial charges
Fortran Apache License 2.0 UpdatedAug 6, 2024 -
dftd4 Public
Forked from dftd4/dftd4Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran GNU Lesser General Public License v3.0 UpdatedAug 6, 2024 -
-
surfflow Public
Forked from fyalcin/surfflowHigh-throughput workflows to calculate surface energies of solids.
Python MIT License UpdatedJul 4, 2024 -
shadowsocksr-libev Public
Forked from shadowsocksRb/shadowsocksr-libevC GNU General Public License v3.0 UpdatedJun 27, 2024 -
hetbuilder Public
Forked from romankempt/hetbuilderBuilds 2D heterostructures via coincidence lattice theory.
-
ChatMOF Public
Forked from Yeonghun1675/ChatMOFPredict and Inverse design for metal-organic framework with large-language models (llms)
Jupyter Notebook MIT License UpdatedJun 4, 2024 -
-
-
bash-it Public
Forked from Bash-it/bash-itA community Bash framework.
Shell MIT License UpdatedMay 4, 2024 -
-
VASP-Direct-to-Cartesian-Coordinate-Transform Public
Forked from ashutoshsriv/VASP-Direct-to-Cartesian-Coordinate-TransformThis python script converts POSCAR (VASP) format in reciprocal coordinate to direct coordinate
Python MIT License UpdatedFeb 20, 2024 -
VTAnDeM Public
Forked from ertekin-research-group/VTAnDeMToolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.
Python MIT License UpdatedFeb 20, 2024 -
OgreInterface Public
Forked from DerekDardzinski/OgreInterfacePackage for creating and optimizing lattice matched and domain matched epitaxial interfaces.
-
wannier90 Public
Forked from wannier-developers/wannier90Official repository of the Wannier90 code
Fortran GNU General Public License v2.0 UpdatedFeb 16, 2024 -
MPInterfaces Public
Forked from henniggroup/MPInterfacesPython package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
Python MIT License UpdatedFeb 3, 2024 -
XtalComp Public
Forked from alliepiper/XtalCompCompare two descriptions of crystal structures to see if the have the same underlying structure
C++ Other UpdatedFeb 1, 2024 -
multibootusb Public
Forked from aguslr/multibootusbA 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 UpdatedDec 1, 2023 -
ChatGPT Public
Forked from markchiang/ChatGPTChatGPT API example, using the gpt-3.5-turbo model.
-
cryst Public
Forked from gap-packages/crystComputing with crystallographic groups
GAP Other UpdatedJan 19, 2023 -
example Public
Forked from gap-packages/exampleGAP Example Package
GAP GNU General Public License v2.0 UpdatedJan 3, 2023 -
learnxinyminutes-docs Public
Forked from adambard/learnxinyminutes-docsCode documentation written as code! How novel and totally my idea!
JavaScript UpdatedAug 23, 2022 -
hsnf Public
Forked from lan496/hsnfComputing Hermite normal form and Smith normal form with transformation matrices
Python MIT License UpdatedAug 19, 2022