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ramannoodle Public
Forked from tamaswells/ramannoodleModern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Supports VASP.
Python MIT License UpdatedSep 13, 2024 -
best-of-atomistic-machine-learning Public
Forked from JuDFTteam/best-of-atomistic-machine-learning🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Creative Commons Attribution Share Alike 4.0 International UpdatedAug 19, 2024 -
puppy Public
Forked from badw/puppyphonon unfolding and projections
Jupyter Notebook MIT License UpdatedAug 8, 2024 -
dxtb Public
Forked from grimme-lab/dxtbEfficient And Fully Differentiable Extended Tight-Binding
Python Apache License 2.0 UpdatedAug 5, 2024 -
mlpack Public
Forked from mlpack/mlpackmlpack: a fast, header-only C++ machine learning library
C++ Other UpdatedJul 19, 2024 -
atomgpt Public
Forked from usnistgov/atomgptAtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design
Python Other UpdatedJul 6, 2024 -
GaN_Point_Defect_Investigation_with_DFT_VASP-PyDefect Public
Forked from rayid-mojumder/GaN_Point_Defect_Investigation_with_DFT_VASP-PyDefectPoint Defects Formation Energy Calculation of GaN - using VASP (DFT) and PyDefect
Python MIT License UpdatedJun 28, 2024 -
mace Public
Forked from ACEsuit/maceMACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python Other UpdatedMay 17, 2024 -
matten Public
Forked from wengroup/mattenMatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
Python UpdatedApr 28, 2024 -
symfc Public
Forked from symfc/symfcGenerate symmetrized force constants
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 25, 2024 -
iRASPA-QT Public
Forked from iRASPA/iRASPA-QTiRASPA for linux and windows
C++ GNU General Public License v3.0 UpdatedApr 20, 2024 -
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3Dmol.js Public
Forked from 3dmol/3Dmol.jsWebGL accelerated JavaScript molecular graphics library
Jupyter Notebook Other UpdatedApr 6, 2024 -
mala Public
Forked from mala-project/malaMaterials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 5, 2024 -
PiezoTensorNet Public
Forked from Sachinscnpdl/PiezoTensorNetCode of PiezoTensorNet Streamlit application
Python UpdatedMar 22, 2024 -
oneMKL Public
Forked from oneapi-src/oneMKLoneAPI Math Kernel Library (oneMKL) Interfaces
C++ Apache License 2.0 UpdatedMar 20, 2024 -
mdapy Public
Forked from mushroomfire/mdapyA simple and fast python library to handle the data generated from molecular dynamics simulations
Python BSD 3-Clause "New" or "Revised" License UpdatedMar 12, 2024 -
pmp-library Public
Forked from pmp-library/pmp-libraryThe Polygon Mesh Processing Library
C++ Other UpdatedMar 9, 2024 -
smatool Public
Forked from gmp007/smatoolOpen-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
Python MIT License UpdatedMar 5, 2024 -
pymatgen-analysis-defects Public
Forked from materialsproject/pymatgen-analysis-defectsDefect analysis modules for pymatgen
Python Other UpdatedMar 4, 2024 -
fortran-lapack Public
Forked from perazz/fortran-lapackModularized Fortran LAPACK implementation
Fortran BSD 3-Clause "New" or "Revised" License UpdatedMar 4, 2024 -
Awesome-Crystal-GNNs Public
Forked from kdmsit/Awesome-Crystal-GNNsThis repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
MIT License UpdatedFeb 28, 2024 -
imgui_bundle Public
Forked from pthom/imgui_bundleDear ImGui Bundle: easily create ImGui applications in Python and C++. Batteries included!
Python MIT License UpdatedFeb 27, 2024 -
C-Plus-Plus Public
Forked from TheAlgorithms/C-Plus-PlusCollection of various algorithms in mathematics, machine learning, computer science and physics implemented in C++ for educational purposes.
C++ MIT License UpdatedFeb 27, 2024 -
lfortran Public
Forked from lfortran/lfortranOfficial main repository for LFortran
C++ Other UpdatedFeb 24, 2024 -
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PyTASER Public
Forked from WMD-group/PyTASERPython package to simulate differential absorption spectra of crystals from first principles
Python MIT License UpdatedFeb 20, 2024 -
CrystaLLM Public
Forked from lantunes/CrystaLLMA Large Language Model of the CIF format for Crystal Structure Generation
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beautiful-atoms Public
Forked from beautiful-atoms/beautiful-atomsPython module for drawing and rendering beautiful atoms and molecules using Blender.
Python GNU General Public License v3.0 UpdatedFeb 14, 2024 -
flang Public
Forked from flang-compiler/flangFlang is a Fortran language front-end designed for integration with LLVM.
C Other UpdatedFeb 7, 2024