Update README.md
Browse filesThere was a mistake for some reason AFLOW was written in place of alexandria for the data sources. Fixed now.
README.md
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| Materials | 69,117 |
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| Functional | r2SCAN |
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| Sources |
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| Bader charge coverage | 86.2% (59,613 materials) |
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| Charge density grid | 15×15×15 (`default`) or adaptive (`adaptive-grid`) |
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| Unsmoothed charge density | `charge_density`, 65,960 materials |
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| Source | Materials |
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| OQMD (`oqmd-*`) | 29,611 |
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| Materials Project (`mp-*`) | 581 |
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If you use this dataset, please cite the underlying databases:
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- **OQMD**: Saal et al., *JOM* 65, 1501–1509 (2013); Kirklin et al., *npj Computational Materials* 1, 15010 (2015)
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- **Materials Project**: Jain et al., *APL Materials* 1, 011002 (2013)
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- **Bader analysis**: Henkelman et al., *Computational Materials Science* 36, 354–360 (2006)
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| Materials | 69,117 |
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| Functional | r2SCAN |
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| Sources | Alexandria (agm), OQMD (oqmd-), Materials Project (mp-) |
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| Bader charge coverage | 86.2% (59,613 materials) |
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| Charge density grid | 15×15×15 (`default`) or adaptive (`adaptive-grid`) |
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| Unsmoothed charge density | `charge_density`, 65,960 materials |
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| Source | Materials |
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| Alexandria (`agm*`) | 38,925 |
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| OQMD (`oqmd-*`) | 29,611 |
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| Materials Project (`mp-*`) | 581 |
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If you use this dataset, please cite the underlying databases:
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- **ALEXANDRIA**: Schmidt et al., *Science Advances* 7, 49 (2021)
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- **OQMD**: Saal et al., *JOM* 65, 1501–1509 (2013); Kirklin et al., *npj Computational Materials* 1, 15010 (2015)
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- **Materials Project**: Jain et al., *APL Materials* 1, 011002 (2013)
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- **Bader analysis**: Henkelman et al., *Computational Materials Science* 36, 354–360 (2006)
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