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) | 9.932 | 13.615 | 14.405 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.936 | 13.469 | 14.409 | 90.00 | 90.00 | 90.00 | -1311.847 eV | 0.19% | Download CIF |
| MACE-OFF | P212121 (19) | 9.697 | 12.908 | 14.962 | 90.00 | 90.00 | 90.00 | -137432.795 kJ/mol | 1.90% | Download CIF |
| UMA Best | P212121 (19) | 9.934 | 13.617 | 14.407 | 90.00 | 90.00 | 90.00 | -1307.165 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.596 | 12.647 | 15.894 | 90.00 | 90.00 | 90.00 | -1311.871 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.281 | 12.815 | 15.680 | 90.00 | 90.00 | 90.00 | -137432.777 kJ/mol | 3.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.270 | 13.101 | 15.619 | 90.00 | 90.00 | 90.00 | -1306.821 eV | 3.14% | 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.