materials-science

There are 48 repositories under materials-science topic.

deepchem / deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
drug-discovery quantum-chemistry deep-learning biology materials-science hacktoberfest
Language:Python 5083
pymatgen
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.
materials materials-informatics materials-science python science
Language:Python 1365
deepmd-kit
deepmodeling / deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
ase c computational-chemistry cpp cuda deep-learning deepmd ipi lammps materials-science molecular-dynamics nodejs potential-energy python pytorch rocm tensorflow
Language:C++ 1357
nequip
mir-group / nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
machine-learning atomistic-simulations molecular-dynamics computational-chemistry deep-learning interatomic-potentials force-fields pytorch drug-discovery materials-science
Language:Python 522
hyperspy / hyperspy
Multidimensional data analysis
python data-visualization data-analysis multi-dimensional life-sciences materials-science physical-sciences
Language:Python 480
materialsvirtuallab / megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
graph-networks deep-learning materials-science machine-learning keras tensorflow
Language:Jupyter Notebook 480
usnistgov / fipy
FiPy is a Finite Volume PDE solver written in Python
scientific-computing scientific-computing-with-python phase-field materials-science partial-differential-equations shared-memory-parallel simulation modeling
Language:Python 468
hackingmaterials / matminer
Data mining for materials science
materials-science data-mining machine-learning matminer condensed-matter
Language:HTML 436
DFTK.jl
JuliaMolSim / DFTK.jl
Density-functional toolkit
electronic-structure density-functional-theory kohn-sham toolkit mathematical-analysis julia plane-wave ab-initio numerical-analysis computational-chemistry materials-science
Language:Julia 399
SINGROUP / dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
machine-learning atomistic-systems python descriptors materials-science
Language:C++ 365
tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
334
materialsvirtuallab / maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
materials-science machine-learning deep-learning machine-learning-force-field spectroscopy materials-discovery
Language:Jupyter Notebook 325
OpenChemistry / tomviz
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
tomography visualization 3d-graphics open-source opengl scientific-visualization open-science python materials-science
Language:C++ 317
mir-group / allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Language:Python 282
pycalphad / pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
calphad python thermodynamics materials materials-science pycalphad
Language:Python 259
pycroscopy / pycroscopy
Scientific analysis of nanoscale materials imaging data
microscopy imaging spectroscopy materials-science scanning visualization atom atomic-force-microscopy scanning-probe-microscopy afm stm electron-microscopy stem raman infrared statistics scanning-tunnelling-microscopy machine-learning fft signal-processing
Language:Jupyter Notebook 250
stk
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.
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures molecular-modeling molecular-evolution
Language:Python 233
sedaoturak / data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
materials-science materials-informatics material-design materials-data materials-databases materials-datasets material-properties
220
materialsvirtuallab / m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
deep-learning graph machine-learning materials-science neural-network
Language:Python 208
matgl
materialsvirtuallab / matgl
Graph deep learning library for materials
deep graph learning materials-informatics materials-science
Language:Python 206
pierrehirel / atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
science atomic-design ab-initio file-conversion atomistic-simulations dislocation materials-science cheminformatics polycrystal vasp quantum-espresso lammps gulp cif atomeye ovito siesta crystal-builder open-source physics-simulation
Language:Fortran 181
atomai
pycroscopy / atomai
Deep and Machine Learning for Microscopy
microscopy materials machine-learning materials-science deep-learning multivariate-analysis fully-convolutional-networks variational-autoencoders ensemble-learning google-colaboratory jupyter-notebook pytorch semantic-segmentation electron-microscopy scanning-probe-microscopy deep-kernel-learning imaging
Language:Python 176
SMTG-Bham / sumo
Heavyweight plotting tools for ab initio calculations
computational-chemistry materials-science plotting python
Language:Python 175
atomicarchitects / equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science equivariant-neural-networks graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 167
anthony-wang / BestPractices
Things that you should (and should not) do in your Materials Informatics research.
machine-learning neural-networks materials-science materials-informatics data-science common-pitfalls best-practices example-code python interactive-notebooks jupyter jupyter-notebooks
Language:Jupyter Notebook 155
DREAM3D
BlueQuartzSoftware / DREAM3D
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
c-plus-plus microstructure filter analysis multimodal-data materials-science materials-informatics data-science data-analysis
Language:C++ 150
atomicarchitects / equiformer_v2
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 138
materialsproject / atomate2
atomate2 is a library of computational materials science workflows
automation dft high-throughput materials-science vasp
Language:Python 123
elementari
janosh / elementari
Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
chemistry d3 data-viz periodic-table-of-elements plotting svelte materials-science threejs
Language:TypeScript 121
pymatviz
janosh / pymatviz
A toolkit for visualizations in materials informatics.
machine-learning materials-informatics data-visualization uncertainty uncertainty-calibration plots matplotlib plotly materials-science python
Language:Python 118
RadonPy / RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science polymer-simulation psi4 rdkit polymer-informatics
Language:Python 116
hackingmaterials / amset
Electronic transport properties from first-principles calculations
materials-science transport mobility seebeck thermoelectric
Language:Python 115
lab-cosmo / chemiscope
An interactive structure/property explorer for materials and molecules
visualization molecule materials-science web hacktoberfest
Language:TypeScript 110
materialsinnovation / pymks
Materials Knowledge System in Python
materials-science data-science machine-learning python
Language:Jupyter Notebook 110
ncfrey / resources
A Highly Opinionated List of Open Source Materials Informatics Resources
data-science materials-science materials-informatics resources getting-started tutorials
110
abinit / abipy
Open-source library for analyzing the results produced by ABINIT
python abinit density-functional-theory materials-science materials-informatics science physics solid-state-physics
Language:Python 107