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) | 8.775 | 9.478 | 16.681 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.649 | 9.283 | 16.598 | 90.00 | 90.00 | 90.00 | -968.281 eV | 0.67% | Download CIF |
| MACE-OFF | P212121 (19) | 8.522 | 9.376 | 16.559 | 90.00 | 90.00 | 90.00 | -107984.118 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 8.776 | 9.482 | 16.690 | 90.00 | 90.00 | 90.00 | -964.450 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.645 | 9.258 | 16.603 | 90.00 | 90.00 | 90.00 | -968.160 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.560 | 9.312 | 16.409 | 90.00 | 90.00 | 90.00 | -107984.048 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.744 | 9.381 | 16.498 | 90.00 | 90.00 | 90.00 | -964.354 eV | 0.41% | 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.