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) | 7.157 | 15.012 | 43.510 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.173 | 14.603 | 42.747 | 90.00 | 90.00 | 90.00 | -3196.295 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 7.101 | 14.897 | 43.240 | 90.00 | 90.00 | 90.00 | -333023.406 kJ/mol | 0.36% | Download CIF |
| UMA Best | P212121 (19) | 7.158 | 15.011 | 43.496 | 90.00 | 90.00 | 90.00 | -3177.413 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.409 | 14.227 | 41.955 | 90.00 | 90.00 | 90.00 | -3196.738 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.089 | 14.650 | 42.383 | 90.00 | 90.00 | 90.00 | -333024.165 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.236 | 14.906 | 43.094 | 90.00 | 90.00 | 90.00 | -3177.468 eV | 0.46% | 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.