materials-science
There are 602 repositories under materials-science topic.
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
materialsproject/pymatgen
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 Project.
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.
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
usnistgov/fipy
FiPy is a Finite Volume PDE solver written in Python
hyperspy/hyperspy
Multidimensional data analysis
hackingmaterials/matminer
Data mining for materials science
materialsvirtuallab/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
JuliaMolSim/DFTK.jl
Density-functional toolkit
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
microsoft/mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
materialsvirtuallab/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
SINGROUP/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
OpenChemistry/tomviz
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
pycalphad/pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
materialsvirtuallab/matgl
Graph deep learning library for materials
sedaoturak/data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
materialsvirtuallab/m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
janosh/pymatviz
A toolkit for visualizations in materials informatics.
pycroscopy/pycroscopy
Scientific analysis of nanoscale materials imaging data
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
atomicarchitects/equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
SMTG-Bham/sumo
Heavyweight plotting tools for ab initio calculations
pycroscopy/atomai
Deep and Machine Learning for Microscopy
RadonPy/RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
anthony-wang/BestPractices
Things that you should (and should not) do in your Materials Informatics research.
BlueQuartzSoftware/DREAM3D
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
ammarkh95/ABAQUS_PDALAC
Development of the Failure Criteria for Composites using ABAQUS Subroutines (UMAT/VUMAT)
materialsproject/matbench
Matbench: Benchmarks for materials science property prediction
hackingmaterials/amset
Electronic transport properties from first-principles calculations
janosh/elementari
Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.