Package list (alphabetically ordered by provider ID)
Automatic FLOW (AFLOW) database for computational materials science
A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum.
CMR is a collection of materials repositories from different projects such as C2DB, QPOD and many more
Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
JARVIS is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.
A high-throughput computing platform integrating data, simulation and supercomputing.
mcloud: Materials Cloud
A platform for Open Science built for seamless sharing of resources in computational materials science
mcloudarchive: Materials Cloud Archive
Databases contributed by the community to the Materials Cloud Archive
An open database of computed materials properties to accelerate materials discovery and design
Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University
A highly curated Pauling File dataset based on ~0.5M publications and backing up Springer Materials, ICDD PDF, ASM APD, MedeA, Pearson Crystal Data, AtomWork Advanced, etc.
The Material Properties Open Database (MPOD) is a web-based, open access repository of quantitative information about the physical properties of crystalline materials. MPOD is oriented to design engineers, scientists, science teachers and students. Properties are generally treated as tensor magnitudes. In MPOD the compact matrix notation is applied. To bring an intuitive view of tensor properties, so-called longitudinal properties surfaces are displayed. 3D printing of properties surfaces is implemented via creation of stl files. A dictionary of properties definitions is included. Eventually, comments are added. Syntax and notation in MPOD files is oriented towards matching IUCr standards and so tries to comply with CIF format.
A FAIR data sharing platform for materials science data
odbx: open database of xtals
A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io
omdb: Open Materials Database
The Open Materials Database (omdb) is a database of materials properties maintained by the developers of the High-Throughput Toolkit (httk). It enables easy access to useful materials data, in particular via programmatic interaction using this toolkit.
The OQMD is a database of DFT calculated thermodynamic and structural properties of materials
Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
Automated Interactive Infrastructure and Database for Computational Science (AiiDA)
The Collaborative Computational Project for NMR Crystallography (CCP-NC) Database hosts calculated NMR parameters submitted by users in the magres format.
Prefix for implementation-specific identifiers used in the httk implementation at http://httk.org/
OPTIMADE implementations and libraries
Prefix for implementation-specific identifiers used in API implementations and libraries provided at https://github.com/Materials-Consortia
A tool for turning static data into OPTIMADE APIs