Topic: materials-science Goto Github

👇 Here are 492 public repositories matching this topic...

abinit / abipy
materials-science,Open-source library for analyzing the results produced by ABINIT
Organization: abinit
Home Page: http://abinit.github.io/abipy
python abinit density-functional-theory materials-science materials-informatics science physics solid-state-physics

ammarkh95 / abaqus_pdalac
materials-science,Development of the Failure Criteria for Composites using ABAQUS Subroutines (UMAT/VUMAT)
User: ammarkh95
composite abaqus materials-science finite-element-methods

anthony-wang / bestpractices
materials-science,Things that you should (and should not) do in your Materials Informatics research.
User: anthony-wang
Home Page: https://doi.org/10.1021/acs.chemmater.0c01907
machine-learning neural-networks materials-science materials-informatics data-science common-pitfalls best-practices example-code python interactive-notebooks

anthony-wang / crabnet
materials-science,Predict materials properties using only the composition information!
User: anthony-wang
Home Page: https://doi.org/10.1038/s41524-021-00545-1
predict-materials-properties neural-networks materials-informatics machine-learning pytorch materials-science materials-screening scikit-learn attention-mechanism attention

aspuru-guzik-group / olympus
materials-science,Olympus: a benchmarking framework for noisy optimization and experiment planning
Organization: aspuru-guzik-group
Home Page: https://aspuru-guzik-group.github.io/olympus/
optimization machine-learning chemistry materials-science experimental-design

atomicarchitects / equiformer
materials-science,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch

atomicarchitects / equiformer_v2
materials-science,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
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

bessagroup / f3dasm
materials-science,Framework for Data-Driven Design & Analysis of Structures & Materials (F3DASM)
Organization: bessagroup
Home Page: https://f3dasm.readthedocs.io/
data-driven machine-learning computational-mechanics design-of-experiments framework materials-science

bluequartzsoftware / dream3d
materials-science,Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Organization: bluequartzsoftware
Home Page: http://dream3d.bluequartz.net
c-plus-plus microstructure filter analysis multimodal-data materials-science materials-informatics data-science data-analysis

deepchem / deepchem
materials-science,Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Organization: deepchem
Home Page: https://deepchem.io/
drug-discovery quantum-chemistry deep-learning biology materials-science hacktoberfest

deepmodeling / deepmd-kit
materials-science,A deep learning package for many-body potential energy representation and molecular dynamics
Organization: deepmodeling
Home Page: https://docs.deepmodeling.com/projects/deepmd/
deep-learning molecular-dynamics deepmd lammps potential-energy python tensorflow cpp cuda rocm

derb12 / pybaselines
materials-science,A Python library of algorithms for the baseline correction of experimental data.
User: derb12
Home Page: https://pybaselines.readthedocs.io
python materials-characterization materials-science baseline-removal background-removal baseline-correction spectroscopy chemistry ftir raman

eisenforschung / damask
materials-science,Düsseldorf Advanced Material Simulation Kit (Read-only mirror)
Organization: eisenforschung
Home Page: https://git.damask.mpie.de
plasticity engineering physics metallurgy materials-science crystal-plasticity materials science multi-physics material

hackingmaterials / amset
materials-science,Electronic transport properties from first-principles calculations
Organization: hackingmaterials
Home Page: https://hackingmaterials.lbl.gov/amset/
materials-science transport mobility seebeck thermoelectric

hackingmaterials / matminer
materials-science,Data mining for materials science
Organization: hackingmaterials
Home Page: https://hackingmaterials.github.io/matminer/
materials-science data-mining machine-learning matminer condensed-matter

hackingmaterials / robocrystallographer
materials-science,Automatic generation of crystal structure descriptions.
Organization: hackingmaterials
Home Page: https://hackingmaterials.github.io/robocrystallographer/
crystal-structure crystallography materials-science

hyperspy / hyperspy
materials-science,Multidimensional data analysis
Organization: hyperspy
Home Page: https://hyperspy.org
python data-visualization data-analysis multi-dimensional life-sciences materials-science physical-sciences

janosh / elementari
materials-science,Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
User: janosh
Home Page: https://janosh.github.io/elementari
chemistry d3 data-viz periodic-table-of-elements plotting svelte materials-science threejs

janosh / pymatviz
materials-science,A toolkit for visualizations in materials informatics.
User: janosh
Home Page: https://janosh.github.io/pymatviz
machine-learning materials-informatics data-visualization uncertainty uncertainty-calibration plots matplotlib plotly materials-science python

juliamolsim / dftk.jl
materials-science,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
electronic-structure density-functional-theory kohn-sham toolkit mathematical-analysis julia plane-wave ab-initio numerical-analysis computational-chemistry

lab-cosmo / chemiscope
materials-science,An interactive structure/property explorer for materials and molecules
Organization: lab-cosmo
Home Page: http://chemiscope.org
visualization molecule materials-science web hacktoberfest

lukasturcani / stk
materials-science,A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
User: lukasturcani
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures

materialsinnovation / pymks
materials-science,Materials Knowledge System in Python
Organization: materialsinnovation
Home Page: https://pymks.readthedocs.io/
materials-science data-science machine-learning python

materialsproject / atomate2
materials-science,atomate2 is a library of computational materials science workflows
Organization: materialsproject
Home Page: https://materialsproject.github.io/atomate2/
materials-science high-throughput automation dft vasp

materialsproject / matbench
materials-science,Matbench: Benchmarks for materials science property prediction
Organization: materialsproject
Home Page: https://matbench.materialsproject.org
materials-science benchmark data-science machine-learning machine-learning-algorithms chemistry physics condensed-matter

materialsproject / pymatgen
materials-science,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.
Organization: materialsproject
Home Page: https://pymatgen.org
materials science materials-science materials-informatics python

materialsvirtuallab / m3gnet
materials-science,Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Organization: materialsvirtuallab
deep-learning graph machine-learning materials-science neural-network

materialsvirtuallab / maml
materials-science,Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Organization: materialsvirtuallab
deep-learning machine-learning machine-learning-force-field materials-discovery materials-science spectroscopy

materialsvirtuallab / matgl
materials-science,Graph deep learning library for materials
Organization: materialsvirtuallab
deep graph learning materials-informatics materials-science

materialsvirtuallab / megnet
materials-science,Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Organization: materialsvirtuallab
deep-learning graph-networks keras machine-learning materials-science tensorflow

mir-group / allegro
materials-science,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

mir-group / nequip
materials-science,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
machine-learning atomistic-simulations molecular-dynamics computational-chemistry deep-learning interatomic-potentials force-fields pytorch drug-discovery materials-science

muammar / ml4chem
materials-science,ML4Chem: Machine Learning for Chemistry and Materials
User: muammar
Home Page: https://ml4chem.dev
machine-learning chemistry physics materials-science kernel-methods deeplearning kernel

ncfrey / resources
materials-science,A Highly Opinionated List of Open Source Materials Informatics Resources
User: ncfrey
Home Page: https://towardsdatascience.com/getting-started-in-materials-informatics-41ee34d5ccfe
data-science materials-science materials-informatics resources getting-started tutorials

nu-cucis / elemnet
materials-science,Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Organization: nu-cucis
deep-learning chemistry materials-science machine-learning deep-neural-networks

openchemistry / tomviz
materials-science,Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
Organization: openchemistry
Home Page: https://tomviz.org/
tomography visualization 3d-graphics open-source opengl scientific-visualization open-science python materials-science

pierrehirel / atomsk
materials-science,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
science atomic-design ab-initio file-conversion atomistic-simulations dislocation materials-science cheminformatics polycrystal vasp

pycalphad / pycalphad
materials-science,CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Organization: pycalphad
Home Page: https://pycalphad.org
calphad python thermodynamics materials materials-science pycalphad

pycroscopy / atomai
materials-science,Deep and Machine Learning for Microscopy
Organization: pycroscopy
Home Page: https://atomai.readthedocs.io/
microscopy materials machine-learning materials-science deep-learning multivariate-analysis fully-convolutional-networks variational-autoencoders ensemble-learning google-colaboratory

pycroscopy / pycroscopy
materials-science,Scientific analysis of nanoscale materials imaging data
Organization: pycroscopy
Home Page: https://pycroscopy.github.io/pycroscopy/about.html
microscopy imaging spectroscopy materials-science scanning visualization atom atomic-force-microscopy scanning-probe-microscopy afm

radonpy / radonpy
materials-science,RadonPy is a Python library to automate physical property calculations for polymer informatics.
Organization: radonpy
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics

sedaoturak / data-resources-for-materials-science
materials-science,A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
User: sedaoturak
materials-science materials-informatics material-design materials-data materials-databases materials-datasets material-properties

singroup / dscribe
materials-science,DScribe is a python package for creating machine learning descriptors for atomistic systems.
Organization: singroup
Home Page: https://singroup.github.io/dscribe/
atomistic-systems descriptors machine-learning materials-science python

smtg-bham / sumo
materials-science,Heavyweight plotting tools for ab initio calculations
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/sumo/
computational-chemistry materials-science plotting python

suncat-center / catkit
materials-science,General purpose tools for high-throughput catalysis
Organization: suncat-center
catalyst materials-informatics computational-chemistry chemical-reaction-networks chemical-kinetics combinatorics chemical-engineering materials-science catalysis-informatics

suncat-center / catlearn
materials-science,A machine learning environment for atomic-scale modeling in surface science and catalysis.
Organization: suncat-center
Home Page: http://catlearn.readthedocs.io/
machine-learning materials-science computational-chemistry catalyst materials-informatics python catalysis atomistic-machine-learning nanotechnology

suncat-center / catmap
materials-science,Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Organization: suncat-center
chemical-engineering chemical-kinetics catalyst materials-science materials-informatics python catmap materials-screening materials-design

tilde-lab / awesome-materials-informatics
materials-science,Curated list of known efforts in materials informatics = modern materials science
Organization: tilde-lab
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure

tony-y / cgnn
materials-science,Crystal Graph Neural Networks
User: tony-y
Home Page: https://tony-y.github.io/cgnn/
neural-networks graph-theory materials-science data-mining pytorch graph-neural-networks deep-learning graph-convolutional-networks colab-notebook oqmd

usnistgov / fipy
materials-science,FiPy is a Finite Volume PDE solver written in Python
Organization: usnistgov
Home Page: http://pages.nist.gov/fipy/en/latest
scientific-computing scientific-computing-with-python phase-field materials-science partial-differential-equations shared-memory-parallel simulation modeling