alexandria
A database of millions of theoretical crystal structures (3D, 2D and 1D) discovered by machine learning accelerated density functional theory high-throughput searches
https://alexandria.icams.rub.de/

ALIGNNTL
Code for ALIGNN-based transfer learning framework to predict materials properties using structure-based inputs
https://github.com/NU-CUCIS/ALIGNNTL

ARIA
a Generative AI chatbot designed specifically for Zotero, the widely-used, free reference management tool
https://github.com/lifan0127/ai-research-assistant

Cell Relax DFT
A tool to relax a materials project queried structure at a specific pressure
https://nanohub.org/tools/cellrelaxdft

Crystallography Open Database (COD)
Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers.
https://www.crystallography.net/cod/

ColabFit Exchange
Discover, explore, and submit datasets for data-driven interatomic potential (DDIP) development
https://colabfit.org/

Community Resource for Innovation in Polymer Technology (CRIPT)
A platform for people working in polymer science and engineering to capture and share data
https://criptapp.org/

datalab
A platform for capturing the significant amounts of long-tail experimental data and metadata produced in a typical lab, and enable storage, filtering and future data re-use by humans and machines
https://github.com/the-grey-group/datalab

Fum
Building digital experts for materials selection with a demo in polymer-based 3D printing
https://chat.fum.tech

GlycoData
A comprehensive data repository of glycomaterials combined with computational and analytical tools
https://glycodata.org/

HoyaFORCs
A dataset for training a CNN to estimate DMI strength from simulated magnetometry experiments
https://github.com/bfugetta/HoyaFORCs

HydraGNN
Distributed PyTorch-based implementation of multi-tasking graph neural networks for atomistic materials modeling
https://github.com/ORNL/HydraGNN

Interatomic Potentials Repository
A repository that lists and hosts known interatomic potentials, and provides computational tools and data that evaluate how well the potentials predict different materials properties
https://www.ctcms.nist.gov/potentials/

JARVIS
A repository designed to automate materials discovery and optimization using classical force-field, density functional theory, machine learning calculations and experiments
https://jarvis.nist.gov/

Materials Cloud
Enabling the seamless sharing and dissemination of resources in computational materials science
https://www.materialscloud.org

Materials Commons 2.0
A site for Materials Scientists to collaborate, store and publish research
https://materialscommons.org/#/login

Materials Platform for Data Science
A highly curated commercial Pauling File dataset based on ~0.5M publications
https://mpds.io/

Materials Project
Open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials
https://github.com/materialsproject

MaterialsMine
An open source repository for nanocomposite data (NanoMine), and mechanical metamaterials data (MetaMine)
https://materialsmine.org/

MatKG
An autonomously generated knowledge graph in Material Science capturing materials and their application-property-processing space.
https://zenodo.org/records/10144972

MPDD: Material-Property-Descriptor Database
A database of atomic structures, optimized for the high-throughput deployment of material featurizers and ML models
https://phaseslab.com/mpdd

http://mpddoptimade.phaseslab.com/

NanoHUB
NanoHUB automatically indexes inputs and outputs of all Sim2L and Rappture simulations in a FAIR repository accessible via an API.
https://nanohub.org

NIST Alloy Data
A web application that provides access to thermophysical property data with a focus on unary, binary, and ternary metal systems
https://trc.nist.gov/MetalsAlloyUI/

Open Macromolecular Genome
A repository of 12M synthetically accessible polymers for generative polymer design https://github.com/TheJacksonLab/OpenMacromolecularGenome

OpenKIM
A curated repository of interatomic potentials and analytics for making classical molecular simulations of materials reliable, reproducible, and accessible
https://openkim.org/

OpenMSIStream
A Python package facilitating integration of data streaming into laboratory environments
https://github.com/openmsi/openmsistream

OPTIMADE: Open Databases Integration for Materials Design
A consortium that aims to make materials databases interoperable by developing a specification for a common REST API.
https://www.optimade.org/

PDF in the Cloud
A cloud-based platform for pair distribution function (PDF) data analysis
https://pdfitc.org/

Polymer Genome
An informatics platform for polymer property prediction and design using machine learning
https://www.polymergenome.org/

Polymer Scholar
This tool searches for property values found in the abstracts of journal papers.
https://polymerscholar.org

Polymer-Ensemble-Similarity
Code to calculate polymer similarity via the Earth Mover’s Distance
https://github.com/olsenlabmit/Polymer-Ensemble-Similarity

Refractory Oxidation Database
A database of refractory alloys oxidation
https://nanohub.org/tools/refoxdb

The Materials Data Facility (MDF)
A simple way to publish, discover, and access materials datasets
https://materialsdatafacility.org/