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) | 8.947 | 12.512 | 14.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.876 | 12.402 | 14.477 | 90.00 | 90.00 | 90.00 | -1087.812 eV | 0.32% | Download CIF |
| MACE-OFF | P212121 (19) | 8.798 | 12.337 | 14.394 | 90.00 | 90.00 | 90.00 | -118297.164 kJ/mol | 0.64% | Download CIF |
| UMA Best | P212121 (19) | 8.949 | 12.519 | 14.515 | 90.00 | 90.00 | 90.00 | -1080.377 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.080 | 12.282 | 14.206 | 90.00 | 90.00 | 90.00 | -1087.549 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.804 | 12.155 | 14.579 | 90.00 | 90.00 | 90.00 | -118297.103 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.207 | 12.551 | 14.322 | 90.00 | 90.00 | 90.00 | -1079.890 eV | 0.75% | 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.