awesome-materials-informatics
github.com/tilde-lab/awesome-materials-informatics ↗Curated list of known efforts in materials informatics, i.e. in modern materials science
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Installation instructions →What's inside
Cloud simulation platforms and AI startups
- Absolidix
An early preview of the on-demand cloud simulations of materials from
- AiiDAlab
Web platform & GUI for AiiDA in the Cloud (
- 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.
Machine-readable materials datasets
- AFLOW
Flow for Materials Discovery repository (
- ATB
Automated Topology Builder and Repository.
- AtomWork
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.
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
Predict materials properties using compositions and Wyckoff representations (
Similar compilations
- atomistic.software
a collection of major atomistic simulation engines with citation info
- Best of Atomistic Machine Learning
curated list with 510+ atomistic projects
- Data‐Driven Materials Science: Status, Challenges, and Perspectives
- European Materials Modelling Council Taxondas
- Experimental chemistry and materials science data
- Information Resources on Inorganic Chemistry
a collection from Baikov Institute of Metallurgy and Materials Science, Russia.
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
- ColabFit
Collaborative infrastructure for the development and distribution of state-of-the-art data-driven interatomic potentials (DDIPs).
- EMMO
European Materials Modelling Ontology.
- ESCDF
Electronic Structure Common Data Format.
Showing a sample of 132 resources. View the full list on GitHub →