#materials-science (17 Repositories)
Ranked open-source repositories tagged with #materials-science, scored by pull request acceptance likelihood and maintainer engagement velocity.
45.4%
17.1h
17 repositories tagged #materials-science
argonne-lcf/ChemGraph
Agentic framework for computational chemistry and materials science workflows
Hello-QM/catgo-LRG
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
janosh/matterviz
Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
microsoft/mattergen
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.
AdvancedPhotonSource/GSAS-II
Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, mh-1)
hackingmaterials/matminer
Data mining for materials science
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
pycalphad/pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
OpenChemistry/tomviz
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
SINGROUP/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
damask-multiphysics/DAMASK
Düsseldorf Advanced Material Simulation Kit (Read-only mirror)
ammarkh95/ABAQUS_PDALAC
Development of the Failure Criteria for Composites using ABAQUS Subroutines (UMAT/VUMAT)
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials