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) | 7.943 | 10.495 | 21.460 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.793 | 9.533 | 23.163 | 90.00 | 90.00 | 90.00 | -1269.435 eV | 3.16% | Download CIF |
| MACE-OFF | P212121 (19) | 7.851 | 10.050 | 21.349 | 90.00 | 90.00 | 90.00 | -149163.622 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.943 | 10.488 | 21.458 | 90.00 | 90.00 | 90.00 | -1264.314 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.792 | 9.535 | 23.162 | 90.00 | 90.00 | 90.00 | -1269.434 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.829 | 10.037 | 21.412 | 90.00 | 90.00 | 90.00 | -149163.618 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.903 | 10.307 | 21.678 | 90.00 | 90.00 | 90.00 | -1264.231 eV | 0.55% | 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.