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The E0s are calculated energies of isolated atoms using the same DFT code as the rest of the data. You can verify what they should be using Orca and calculating the isolated atom energies. Let us know if you find a discrepancy! |
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I was looking into the training scripts for MACE-OFF23 and I realised that for the E0 string that was specified as an argument, the E0 value for Iodine, which I assumed had they key of 53 was much lower than that of Bromine, which seems to have the key of 35.
Is there a reason why the E0s are increasing in line with the atomic numbers from 1 (Hydrogen) till 35 (Bromine) and then decreasingly sharply at 53 (Iodine)?
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