Topic: materials-science Goto Github
Some thing interesting about materials-science
Some thing interesting about materials-science
materials-science,Open-source library for analyzing the results produced by ABINIT
Organization: abinit
Home Page: http://abinit.github.io/abipy
materials-science,Development of the Failure Criteria for Composites using ABAQUS Subroutines (UMAT/VUMAT)
User: ammarkh95
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
materials-science,Predict materials properties using only the composition information!
User: anthony-wang
Home Page: https://doi.org/10.1038/s41524-021-00545-1
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/
materials-science,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
materials-science,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
materials-science,Framework for Data-Driven Design & Analysis of Structures & Materials (F3DASM)
Organization: bessagroup
Home Page: https://f3dasm.readthedocs.io/
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
materials-science,Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Organization: deepchem
Home Page: https://deepchem.io/
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/
materials-science,A Python library of algorithms for the baseline correction of experimental data.
User: derb12
Home Page: https://pybaselines.readthedocs.io
materials-science,Düsseldorf Advanced Material Simulation Kit (Read-only mirror)
Organization: eisenforschung
Home Page: https://git.damask.mpie.de
materials-science,Electronic transport properties from first-principles calculations
Organization: hackingmaterials
Home Page: https://hackingmaterials.lbl.gov/amset/
materials-science,Data mining for materials science
Organization: hackingmaterials
Home Page: https://hackingmaterials.github.io/matminer/
materials-science,Automatic generation of crystal structure descriptions.
Organization: hackingmaterials
Home Page: https://hackingmaterials.github.io/robocrystallographer/
materials-science,Multidimensional data analysis
Organization: hyperspy
Home Page: https://hyperspy.org
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
materials-science,A toolkit for visualizations in materials informatics.
User: janosh
Home Page: https://janosh.github.io/pymatviz
materials-science,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
materials-science,An interactive structure/property explorer for materials and molecules
Organization: lab-cosmo
Home Page: http://chemiscope.org
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
materials-science,Materials Knowledge System in Python
Organization: materialsinnovation
Home Page: https://pymks.readthedocs.io/
materials-science,atomate2 is a library of computational materials science workflows
Organization: materialsproject
Home Page: https://materialsproject.github.io/atomate2/
materials-science,Matbench: Benchmarks for materials science property prediction
Organization: materialsproject
Home Page: https://matbench.materialsproject.org
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 graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Organization: materialsvirtuallab
materials-science,Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Organization: materialsvirtuallab
materials-science,Graph deep learning library for materials
Organization: materialsvirtuallab
materials-science,Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Organization: materialsvirtuallab
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
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
materials-science,ML4Chem: Machine Learning for Chemistry and Materials
User: muammar
Home Page: https://ml4chem.dev
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
materials-science,Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Organization: nu-cucis
materials-science,Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
Organization: openchemistry
Home Page: https://tomviz.org/
materials-science,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
materials-science,CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Organization: pycalphad
Home Page: https://pycalphad.org
materials-science,Deep and Machine Learning for Microscopy
Organization: pycroscopy
Home Page: https://atomai.readthedocs.io/
materials-science,Scientific analysis of nanoscale materials imaging data
Organization: pycroscopy
Home Page: https://pycroscopy.github.io/pycroscopy/about.html
materials-science,RadonPy is a Python library to automate physical property calculations for polymer informatics.
Organization: radonpy
materials-science,A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
User: sedaoturak
materials-science,DScribe is a python package for creating machine learning descriptors for atomistic systems.
Organization: singroup
Home Page: https://singroup.github.io/dscribe/
materials-science,Heavyweight plotting tools for ab initio calculations
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/sumo/
materials-science,General purpose tools for high-throughput catalysis
Organization: suncat-center
materials-science,A machine learning environment for atomic-scale modeling in surface science and catalysis.
Organization: suncat-center
Home Page: http://catlearn.readthedocs.io/
materials-science,Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Organization: suncat-center
materials-science,Curated list of known efforts in materials informatics = modern materials science
Organization: tilde-lab
materials-science,Crystal Graph Neural Networks
User: tony-y
Home Page: https://tony-y.github.io/cgnn/
materials-science,FiPy is a Finite Volume PDE solver written in Python
Organization: usnistgov
Home Page: http://pages.nist.gov/fipy/en/latest
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