Published August 8, 2024
| Version v1
Dataset
Open
ML_AB datasets - Hydorated covalent organic framework
Authors/Creators
-
1.
Toyota Central Research and Development Laboratories (Japan)
- 2. DENSO CORPORATION
Description
RPBE+D3 datasets for hydrated COFs in the VASP ML_AB format. It includes reference structures, energy, forces, and the stress tensor.
| File name | COF | side chain length | water uptake |
| ML_AB_S3_0_1 | COF-S3 | 0 | 1 |
| ML_AB_S3_0_2 | COF-S3 | 0 | 2 |
| ML_AB_S3_0_4 | COF-S3 | 0 | 4 |
| ML_AB_S3_1_1 | COF-S3 | 1 | 1 |
| ML_AB_S3_1_2 | COF-S3 | 1 | 2 |
| ML_AB_S3_2_1 | COF-S3 | 2 | 1 |
| ML_AB_S3_2_2 | COF-S3 | 2 | 2 |
| ML_AB_S3_3_2 | COF-S3 | 3 | 2 |
| ML_AB_S6_0_05 | COF-S6 | 0 | 0.5 |
| ML_AB_S6_0_1 | COF-S6 | 0 | 1 |
| ML_AB_S6_0_2 | COF-S6 | 0 | 2 |
| ML_AB_S6_1_05 | COF-S6 | 1 | 0.5 |
| ML_AB_S6_1_1 | COF-S6 | 1 | 1 |
| ML_AB_S6_1_2 | COF-S6 | 1 | 2 |
| ML_AB_S6_2_1 | COF-S6 | 2 | 1 |
| ML_AB_S6_3_1 | COF-S6 | 3 | 1 |
Files
Files
(215.7 MB)
| Name | Size | Download all |
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md5:b310cc49311d9948d5bfd4304f5913b9
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9.0 MB | Download |
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md5:a63bb08b5b1567a5095abd8ab0db27fb
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12.8 MB | Download |
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md5:f3d7f4e927cdd9a7f68269551708bbe0
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13.7 MB | Download |
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md5:05c9f093257009e8d090af28413c7b68
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11.0 MB | Download |
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md5:65b0cc9a10109a5fb7828bf6642c61d4
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20.7 MB | Download |
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md5:c41d92a5c039cb01b1cbab3b11db90f7
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9.4 MB | Download |
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md5:74342d1947ac3f9718f0663c89b1b1e9
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8.2 MB | Download |
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md5:e85897bce7277fadfb0637358e9d4cdf
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10.2 MB | Download |
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md5:76d79c9517008f3c340be9622e0420cd
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11.8 MB | Download |
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md5:501cdbbfc7fe6140f4068c876653fe0a
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12.7 MB | Download |
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md5:5ced31102320ffd5773b85f8d206dc81
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13.2 MB | Download |
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md5:6cca62e1684153a358dfd5c9da6edbb4
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18.5 MB | Download |
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md5:b9bed287ff8eb5351314d977fcc631e4
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24.9 MB | Download |
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md5:75b38f93444403fce4a25918f74b37fa
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19.6 MB | Download |
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md5:1e497e8c3dc8eac423cdcfb9854c9db9
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8.9 MB | Download |
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md5:d4e62035c0aa922fbe456ada861d1980
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11.0 MB | Download |