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) | 8.482 | 11.844 | 11.943 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.928 | 10.936 | 11.229 | 90.00 | 90.00 | 90.00 | -812.856 eV | 3.15% | Download CIF |
| MACE-OFF | P212121 (19) | 8.327 | 11.538 | 11.551 | 90.00 | 90.00 | 90.00 | -118916.915 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 8.489 | 11.851 | 11.946 | 90.00 | 90.00 | 90.00 | -809.690 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.693 | 11.169 | 11.399 | 90.00 | 90.00 | 90.00 | -812.758 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.414 | 11.428 | 11.511 | 90.00 | 90.00 | 90.00 | -118916.862 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.612 | 11.726 | 11.823 | 90.00 | 90.00 | 90.00 | -809.658 eV | 0.59% | 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.