ArticleDigital discovery2026
MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics.
Article in Digital discovery, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science.Journal of applied crystallography · 2026Article
- Article
- Lessons From Deep Eutectic Solvents to Design High Entropy Electrolytes for Electrochemical Energy Storage.ChemSusChem · 2026Article
- Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab.Digital discovery · 2026Article
- A universal machine learning model for the electronic density of states.Digital discovery · 2026Article
- MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics.Digital discovery · 2026Article
- Accurate and efficient protocols for high-throughput first-principles materials simulations.npj computational materials · 2026Article
- Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement.npj computational materials · 2025Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Density-functional theory (DFT) is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure Database (MC3D), an online database of computed three-dimensional (3D) inorganic crystal structures. Close to a million experimentally reported structures were imported from the COD, ICSD and MPDS databases; these were parsed and filtered to yield a collection of 72 589 unique and stoichiometric structures, of which 95% are, to date, classified as experimentally known. The geometries of structures with up to 64 atoms were then optimized using DFT with automated workflows and curated input protocols. The procedure was repeated for different functionals and computational protocols, generating three methodology-based MC3D subdatabases: PBE-v1, PBEsol-v1, and PBEsol-v2, with the latest containing 32 013 unique structures. All subdatabases of the MC3D are made available on the Materials Cloud portal, which provides a graphical interface to explore and download the data. The database includes the full provenance graph of all the calculations driven by the automated workflows, thus establishing full reproducibility of the results and more-than-FAIR procedures.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.