Table 1.
List of current major materials data infrastructures. The entries are divided into non‐commercial (top) and commercial (bottom). Note that some platforms are named after the leading research project and may host multiple services under different names. As contact person we listed the director(s) of each infrastructure, in such cases, where they were clearly identifiable. Data volume numbers reflect the state in April 2019
| Name | Website | Contact | Overview | Ref. |
|---|---|---|---|---|
| AFLOW | aflowlib.org | Stefano Curtarolo, Duke University | Computational data consisting of 2 118 033 material compounds and 281 698 389 calculated properties with focus on inorganic crystal structures. Incorporates multiple computational modules for automating high‐throughput first principles calculations. | 83, 91 |
| Computational Materials Repository | cmr.fysik.dtu.dk | Kristian Thygesen and Karsten Jacobsen, DTU | Computational datasets from a diverse set of applications. Data creation and analysis with the Atomic Simulation Environment (ASE). | 92, 93, 94 |
| Crystallography Open Database | crystallography.net | Open‐access collection of crystal structures of organic, inorganic, metal–organic compounds and minerals, excluding biopolymers. | 95, 96 | |
| HTEM | htem.nrel.gov | Caleb Phillips and Andriy Zakutayev, NREL | Properties of thin films synthesized using combinatorial methods. Contains 57 597 thin film samples, across a wide range of materials (oxides, nitrides, sulfide, intermetallics). | 97, 98 |
| Khazana | khazana.gatech.edu | Rampi Ramprasad, Georgia Institute of Technology | Platform to store structure and property data created by atomistic simulations, and tools to design materials by learning from the data. Tools include Polymer Genome and AGNI. | 99, 100, 101 |
| MARVEL NCCR | nccr‐marvel.ch | Nicola Marzari, EPFL | Materials informatics platform for data‐driven high‐throughput quantum simulations. Data available at materialscloud.org, powered by the AiiDA‐infrastructure. | 85 |
| Materials Data Facility (MDF) | materialsdatafacility.org | Ben Blaiszik and Ian Foster, University of Chicago | Data publication network for computational and experimental datasets. Data exploration through the Forge python package. | 102, 103 |
| Materials Project | materialsproject.org | Kristin Persson, LBNL | Online platform for materials exploration containing data of 86 680 inorganic compounds, 21 954 molecules and 530 243 nanoporous materials. Develops various open‐source software libraries, including pymatgen, custodian, FireWorks, and atomate. | 84, 104 |
| MatNavi/NIMS | mits.nims.go.jp | Yibin Xu, NIMS | An integrated material database system comprising ten databases, four application systems and the NIMS Structural Datasheet Online. | 105 |
| NOMAD CoE | nomad‐coe.eu | Matthias Scheffler, FHI/Max Planck Society | Provides storage for full input and output files of all important computational materials science codes, with multiple big‐data services built on top. Contains over 50 236 539 total energy calculations. | 106, 107 |
| Organic Materials Database | omdb.mathub.io | Alexander Balatsky, Nordita | Open access electronic structure database for 3‐dimensional organic crystals. Contains approximately 24 000 materials. | 108, 109 |
| Open Quantum Materials Database | oqmd.org | Chris Wolverton, Northwestern University | Database of DFT‐calculated thermodynamic and structural properties with focus on inorganic crystal structures. Contains 563 247 entries with support for full download and advanced usage through the qmpy python package. | 90, 110 |
| Open Materials Database | openmaterialsdb.se | Rickard Armiento, Linköping University | Computational database primarily based on structures from the Crystallography Open Database. Data creation and analysis with High‐Throughput Toolkit (httk). | 111, 112 |
| SUNCAT | suncat.stanford.edu | Thomas Francisco Jaramillo, SLAC/Stanford University | Materials informatics center for atomic‐scale design of catalysts. Online tools and computational results for 112 157 surface reactions and barriers available at catalysis‐hub.org. | 89, 113 |
| Citrine Informatics | citrine.io | Bryce Meredig and Greg Mulholland | A materials informatics platform combining data infrastructure and AI. Open database and analytics platform for material and chemical information available at the Citrination platform: citrination.com. | 114, 115 |
| Exabyte.io | exabyte.io | Timur Bazhirov | Cloud‐based modelling platform for materials informatics. | 116, 117 |
| Granta Design | grantadesign.com | Mike Ashby and David Cebon | R&D organization offering data, tools and expertise for materials design. | 118 |
| Materials Design | materialsdesign.com | Clive M. Freeman, Erich Wimmer and Stephen J. Mumby | Software products and services for chemical, metallurgical, electronic, polymeric, and materials science research applications. | 119, 120, 121 |
| Materials Platform for Data Science | mpds.io | Evgeny Blokhin | Online edition of the PAULING FILE with focus on curated experimental data for inorganic materials. | 122, 123 |
| MaterialsZone | materials.zone | Assaf Anderson and Barak Sela | Provides a notebook‐based materials informatics environment together with experimental data. | 124 |
| SpringerMaterials | materials.springer.com | Michael Klinge | Curated data covering multiple material classes, property types, and applications. A set of advanced functionalities for visualizing and analyzing data provided through SpringerMaterials Interactive. | 125 |