awesome-materials-informatics
Materials Informatics Tools
A curated list of software tools and resources for the field of materials informatics.
Curated list of known efforts in materials informatics, i.e. in modern materials science
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last commit: 2 months ago
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ab-initioatomistic-simulationsawesomeawesome-listchemistrycomputational-materialscomputational-materials-engineeringcrystal-structurecrystallographydata-sciencematerialsmaterials-datamaterials-designmaterials-discoveriesmaterials-genomematerials-informaticsmaterials-platformmaterials-sciencephase-diagramphase-diagrams
Awesome Materials Informatics / Software and products | |||
| AFLOW | High-Throughput ab-initio Computing ( ) | ||
| AiiDA | Automated Infrastructure and Database for Ab-initio design ( ) | ||
| ASE | Atomic Simulation Environment ( ) | ||
| ASR | Atomic Simulation Recipes, based on ASE ( ) | ||
| atomate | Materials science workflows based on FireWorks, developed at LBNL ( ) | ||
| aviary | 48 | 12 days ago | Predict materials properties using compositions and Wyckoff representations ( ) |
| BIOVIA Materials Studio | simulation infrastructure | ||
| CAMD | 60 | 10 months ago | Agent-based sequential learning software for materials discovery ( ) |
| cclib | Parse and interpret the results of computational chemistry packages ( ) | ||
| cctbx | Computational Crystallography Toolbox ( ) | ||
| CDVAE | 242 | 3 months ago | Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design |
| CrabNet | 92 | over 1 year ago | Predict materials properties using only the composition information. ( ) |
| Crystal Toolkit | A framework for building web apps for materials science powering the new Materials Project website | ||
| Custodian | 141 | 9 days ago | Simple, robust and flexible just-in-time (JIT) job management framework ( ) |
| datamol | 469 | 5 months ago | Molecular Manipulation Made Easy. A light wrapper build on top of RDKit ( ) |
| ElMD | 31 | 27 days ago | Quantify the chemical similarity between two compositions using the Element Movers Distance |
| FireWorks | Workflow engine developed at LBNL ( ) | ||
| Granta MI | enterprise infrastructure for the materials data | ||
| httk | High-throughput toolkit ( ) | ||
| ICMD | A digital materials design platform in the cloud from QuesTek Innovations LLC ( ) | ||
| ioChem-BD | Solution to manage computational chemistry Big Data ( ) | ||
| MAST-ML | 105 | about 1 month ago | An open-source Python package designed to broaden and accelerate the use of machine learning in materials science research ( ) |
| matador | 29 | about 1 month ago | A library for aggregation and analysis of high-throughput DFT ( ) |
| matbench | 122 | 3 months ago | Matbench: Benchmarks for materials science property prediction ( ) |
| matbench-genmetrics | 34 | 6 months ago | Generative materials benchmarking metrics, inspired by and ( ) |
| matminer | 484 | 10 days ago | A library for data mining in materials science ( ) |
| MatSciBERT | A Materials Domain Language Model for Text Mining and Information Extraction ( ) | ||
| mat_discover | Find high-performance candidates in chemical spaces, composition-only ( ) | ||
| MDCS | 38 | 9 days ago | Materials Data Curation System ( ) |
| MedeA | computational environment by Materials Design, Inc | ||
| MODNet | 80 | 4 days ago | Select optimal descriptions and build models for predicting materials properties ( ) |
| mp-time-split | 11 | over 1 year ago | Use time-based cross-validation splits from Materials Project for generative modeling benchmarking ( ) |
| NOMAD Oasis | A web-based software to manage and share materials data ( ) | ||
| OACIS | Job management software for simulation studies using a webserver | ||
| optimade-python-tools | 71 | 3 days ago | Tools for in |
| piro | 21 | 5 months ago | Software for evaluating pareto-optimal synthesis pathways ( ) |
| pyiron | Integrated development environment (IDE) for computational materials science ( ) | ||
| pymatflow | 5 | over 2 years ago | Toolbox for (high-throughput) DFT modeling of materials ( ) |
| Pymatgen | A robust, open-source library for materials analysis | ||
| Pymatviz | 173 | 4 days ago | A toolkit for visualizations in materials informatics |
| pymks | Materials Knowledge System ( ) | ||
| QMForge | framework and GUI for analyzing results of quantum chemistry codes | ||
| QMflows | 45 | 10 months ago | library for input generation and task handling in computational chemistry |
| qmpy | backend creating and running the Open Quantum Materials Database | ||
| quacc | 180 | 7 days ago | platform for high-throughput, database-driven computational materials science and quantum chemistry |
| RDKit | 2,673 | 4 days ago | A collection of cheminformatics and machine-learning software written in and |
| SEAMM | Simulation Environment for Atomistic and Molecular Modeling ( ) | ||
| SLAMD | 21 | 8 days ago | An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization ( ) |
| tilde | 18 | over 2 years ago | framework for ab initio data repositories |
| xtal2png | 35 | about 1 year ago | package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models |
Awesome Materials Informatics / Cloud simulation platforms and AI startups | |||
| Absolidix | An early preview of the on-demand cloud simulations of materials from (PAULING FILE) with framework | ||
| AiiDAlab | Web platform & GUI for AiiDA in the Cloud ( framework) | ||
| Ångström AI | Accelerating molecular simulation using generative AI (California, USA) | ||
| Atomic Tessellator | Computational chemistry cloud and AI lab from New Zealand | ||
| Azure Quantum Elements | Microsoft's Quantum Computing including generative chemistry and accelerated DFT | ||
| Compular | New materials development cloud from Sweden | ||
| CuspAI | Combat Climate Change with AI-Designed Materials (Cambridge, UK) | ||
| Entalpic | AI-driven company for discovering new chemical processes and materials (France) | ||
| LMDS | The Liverpool materials discovery server hosts computational tools to help experimental chemists search for new materials | ||
| Mat3ra | Materials Modeling 2.0 (cloud engine from Silicon Valley) | ||
| MatCloud | Cloud-based computational infrastructure of the Chinese Materials Genome Project (China) | ||
| Materials Square | Ab initio and CALPHAD simulations cloud (South Korea) | ||
| Matlantis | Accelerated materials discovery platform (Japan) | ||
| Orbital Materials | Advanced materials, made with AI (UK) | ||
| Radical AI | Accelerating materials R&D (New York, USA) | ||
| Quantistry Lab | Cloud-based simulations of syntheses, designing novel materials, computational chemistry (Germany) | ||
| SIT Rolos | Research platform for materials from Schaffhausen Institute of Technology (Switzerland) | ||
Awesome Materials Informatics / Machine-readable materials datasets | |||
| AFLOW | Flow for Materials Discovery repository ( framework) | ||
| ATB | Automated Topology Builder and Repository | ||
| AtomWork | and - Data platform of NIMS, Japan (based on the PAULING FILE experimental database) | ||
| Baikov Institute of Metallurgy and Materials Science | Databases of Russian Academy of Sciences | ||
| Carolina Materials Database | an ML-DFT database of the University of South Carolina | ||
| CascadesDB | Molecular dynamics simulations of collision cascades, by the International Atomic Energy Agency | ||
| Catalysis Hub | Web-platform for sharing data and software for computational catalysis research | ||
| cccbdb | Computational Chemistry Comparison and Benchmark Database | ||
| CCDC | Cambridge Crystallographic Data Centre (partly ) | ||
| Citrination | AI-Powered Materials Data Platform (partly ) | ||
| CMR | Computational Materials Repository ( framework) | ||
| COD | Crystallography Open Database (including theoretical database) | ||
| ESP | Electronic Structure Project | ||
| HybriD3 Materials Database | A comprehensive collection of experimental and computational materials data for crystalline organic-inorganic compounds | ||
| ICSD | Inorganic Crystal Structure Database (partly ) | ||
| JARVIS | Joint Automated Repository for Various Integrated Simulations (NIST) | ||
| Khazana | Repository for data created in atomistic simulations, features also the polymer genome | ||
| Materials Cloud | A Platform for Open Materials Science ( framework) | ||
| Materials Genome Engineering Databases of China | National integration platform ( ) | ||
| MaterialsMine | An open-source repository for nanocomposite data (NanoMine) and mechanical metamaterials data (MetaMine) | ||
| Materials Project | Computed information on known and predicted materials ( framework) | ||
| MDF | Materials Data Facility, a set of data services built specifically to support materials science researchers | ||
| MolSSI | The MolSSI Quantum Chemistry Archive | ||
| MPDS | Materials Platform for Data Science (based on the PAULING FILE experimental database, partly ) | ||
| MPOD | Material Properties Open Database | ||
| MSE | Test Set for Materials Science and Engineering | ||
| nanoHUB | Place for computational nanotechnology research, education, and collaboration | ||
| NOMAD | Novel Materials Discovery, Repository, and Laboratory ( ) | ||
| NREL MatDB | Computational database of thermochemical and electronic properties of materials for renewable energy applications | ||
| Organic Materials Database | Electronic structure database for 3-dimensional organic crystals (Nordita) | ||
| Open Materials Database | Materials-genome-type repository from ab-inito calculations ( framework) | ||
| OpenKIM | Repository of interatomic potential implementations and computational protocols for testing them | ||
| OQMD | Open Quantum Materials Database ( framework) | ||
| Phonon database at Kyoto university | Computational phonon band structures, density of states and thermal properties | ||
| Pitt Quantum Repository | Molecular properties predicted from quantum mechanics | ||
| ROD | Raman Open Database | ||
| Topological Materials Database | A Complete Catalogue of High-Quality Topological Materials | ||
Awesome Materials Informatics / Standardization initiatives | |||
| Blue Obelisk | Movement for open data, open source and open standards in chemistry and materials science (by Murray-Rust) | ||
| CIF | Crystallographic Information File, a standard for crystallographic information (by IUCr, International Union of Crystallography) | ||
| CML | Chemical Markup Language: molecules, compounds, reactions, spectra, crystals (by Murray-Rust) | ||
| ColabFit | Collaborative infrastructure for the development and distribution of state-of-the-art data-driven interatomic potentials (DDIPs) | ||
| EMMO | 67 | 15 days ago | European Materials Modelling Ontology |
| ESCDF | Electronic Structure Common Data Format | ||
| ESSE | 6 | 18 days ago | Exabyte Source of Schemas and Examples designed for digital materials science |
| GEMD | Graphical Expression of Materials Data (by Citrine), supersedes | ||
| JCAMP-DX | Electronic data standards for chemical and spectroscopy information (by IUPAC) | ||
| KIM API | API standard for connecting molecular simulation codes with interatomic models | ||
| NOMAD Meta Info | Schema for storing results of ab initio and force-field atomistic simulations (by NOMAD Laboratory) | ||
| OPTIMADE | Open Databases Integration for Materials Design, a REST API standard for exchanging materials information | ||
| PIF | Physical Information File schema (by Citrine), superseded by | ||
| Semantic Assets for Materials Science | Task group within the of the Research Data Alliance | ||
| Open Force Field Toolkit | Specification for encoding molecular mechanics force fields (by ) | ||
Awesome Materials Informatics / Similar compilations | |||
| atomistic.software | a collection of major atomistic simulation engines with citation info | ||
| Data‐Driven Materials Science: Status, Challenges, and Perspectives | |||
| Experimental chemistry and materials science data | 20 | almost 4 years ago | |
| European Materials Modelling Council Taxondas | |||
| Information Resources on Inorganic Chemistry | a collection from Baikov Institute of Metallurgy and Materials Science, Russia | ||
| Materials-Related Databases | 79 | over 9 years ago | |
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