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ZIP Archive - 92.9 MB - MD5: ebf740d28dfdf11c53fda36a850b60bb
database/ contains two subfolders: Training_db/ provides DFT-calculated energies, forces, and stresses for a diverse set of hydrogenated configurations used to train the MLIPs. Test_db/ includes independent DFT-evaluated configurations used to benchmark the predictive accuracy of the trained force fields.
ZIP Archive - 120.6 KB - MD5: 28b9f7aee50619e0e388011ea347f5d2
dilute_H_configurations/ offers low-concentration hydrogen configurations for both Laves phases obtained from DFT: C14/ features single and two-hydrogen configurations with interstitial site connectivity types such as face-connected (1D) and edge-connected (2D). C15/ provides analogous configurations with similar connectivity types.
ZIP Archive - 773.4 KB - MD5: 7864b3abca4291badf91e6acb441ceee
MC_structures/ contains minimum-energy hydrogenated structures generated via basin-hopping Monte Carlo (BHMC) simulations using the trained MLIPs. It includes relaxed DFT structures for both C14 and C15 phases, 108-atom C14 metal structures (excluded from the training set), and the structures generated based on Makarova.
ZIP Archive - 22.0 KB - MD5: 55aedfd7225c3da0aca9318f9afc6cc1
trained_MTPs/ contains the final fitted moment tensor potentials (Level 16): C14.mtp for hydrogenated C14 C15.mtp for hydrogenated C15
ZIP Archive - 68.5 GB - MD5: 30a1d57090eb31a77cee8f59d03a093b
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ZIP Archive - 3.1 GB - MD5: 8eeada2fe6b485b03b4ac9724bdb8865
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ZIP Archive - 22.9 GB - MD5: 37d3b3b508a38509b1c39e394cf78cad
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Plain Text - 1.0 KB - MD5: d22f803f0b51086eb773e1ac13ce8364
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ZIP Archive - 754.8 MB - MD5: d43e1d871ca25ff1044e46ce9d006e45
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ZIP Archive - 141.8 MB - MD5: 0fb3da88dfc3208bdcc07917baa5d147
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