Veröffentlicht 20. Februar 2024
| Version v1
Dataset
Offen
DFT and MTP Calculations for HKUST-1
Beschreibung
Supplementary data including input and output files of VASP, FHI-aims and MLIP calculations are provided.
For detailed descriptions and clearer results, please consult the main paper and its Supplementary Materials.
Dateien
HKUST-1_FHI-aims_Energy_Convergence_Tests.zip
Dateien
(11.0 GB)
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md5:40b216b8510da93837e16e0ed2dc610c
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md5:02499f67bdc251b59ec11acc83f9107d
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md5:8890907816d915a670fa87a30dad7405
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md5:08b9ef421a18b2ccf44a313da3fca5f8
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11.5 MB | Vorschau Herunterladen |
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md5:56a1c63974051284b6bec1b63ebb5562
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md5:8a14e00b4f0151612fb1f49161739e66
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md5:e2c63b532d8e7ed74736c5d73f712427
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md5:dbd0d0410709ffd24f3afa895ad39769
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1.4 GB | Vorschau Herunterladen |
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md5:9a4581f46907f9017d64673901e44141
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2.7 GB | Vorschau Herunterladen |
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md5:fdb695545b262f37b91220b81a2ca09a
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