HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 10.376 | 12.023 | 14.365 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 10.332 | 11.987 | 14.322 | 90.00 | 90.00 | 90.00 | -1185.299 eV | 0.17% | Download CIF |
| MACE-OFF | P212121 (19) | 10.155 | 11.804 | 14.053 | 90.00 | 90.00 | 90.00 | -124999.358 kJ/mol | 1.02% | Download CIF |
| UMA | P212121 (19) | 10.309 | 11.810 | 14.377 | 90.00 | 90.00 | 90.00 | -1180.218 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.583 | 12.180 | 14.330 | 90.00 | 90.00 | 90.00 | -1186.431 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.218 | 11.574 | 14.027 | 90.00 | 90.00 | 90.00 | -124999.363 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.365 | 11.686 | 14.493 | 90.00 | 90.00 | 90.00 | -1180.061 eV | 0.63% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.