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AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
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Computational approaches championed by the Materials Project, OQMD, AFLOWLIB and NOMAD have used density functional theory as approximations of physical energies.
“Instead, computational approaches championed by the Materials Project (MP)16, the Open Quantum Materials Database (OQMD)17, AFLOWLIB20 and NOMAD21 have used first-principles calculations based on density functional theory (DFT) as approximations of physical energies.”
From Scaling deep learning for materials discovery (2023) · cites this paper as [20]
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Research works printed but not linked: 25
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Metadata
- Authors
- Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R. H., Nelson, L. J., Hart, G. L. W., Sanvito, S., Buongiorno-Nardelli, M., Mingo, N., & Levy, O.
- Affiliations
- Duke University (US)
- Brigham Young University (US)
- Trinity College Dublin (IE)
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- ORCID
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2012-06
- Volume
- 58
- Pages
- 227-235
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2117363206
- Cited by
- 1,148
- References
- 0
- Citations by year
- 2026: 97 · 2025: 104 · 2024: 128 · 2023: 107 · 2022: 123 · 2021: 108 · 2020: 104 · 2019: 89 · 2018: 84 · 2017: 67 · 2016: 57 · 2015: 32 · 2014: 24 · 2013: 17 · 2012: 6
- FWCI
- 10.30
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Computational Materials Science (publishedVersion)
- Computational Materials Science
- Funders
- Oak Ridge National Laboratory (DE-AC05-00OR22725)
- Office of Naval Research (N00014-09-1-0921, N00014-10-1-0436, N00014-11-1-0136)
- Science Foundation Ireland (07/IN.1/I945)
- U.S. Department of Energy
- Weizmann Institute of Science
- National Science Foundation (DMR-0639822, DMR-0908753)
- Basic Energy Sciences
- U.S. Department of Homeland Security
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- materials database, AFLOW, high-throughput ab initio calculations, phase diagram, thermodynamic properties of alloys, electronic structure, magnetic properties, spintronics, metastable structures, structure discovery, binary systems
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