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) | 6.095 | 9.802 | 18.466 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.451 | 9.035 | 16.901 | 90.00 | 90.00 | 90.00 | -729.371 eV | 3.69% | Download CIF |
| MACE-OFF | P212121 (19) | 5.872 | 9.325 | 18.344 | 90.00 | 90.00 | 90.00 | -84819.520 kJ/mol | 1.53% | Download CIF |
| UMA Best | P212121 (19) | 6.010 | 9.694 | 18.364 | 90.00 | 90.00 | 90.00 | -724.610 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.485 | 9.172 | 16.628 | 90.00 | 90.00 | 90.00 | -729.323 eV | 3.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.431 | 8.578 | 18.056 | 90.00 | 90.00 | 90.00 | -84819.527 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.551 | 8.792 | 18.268 | 90.00 | 90.00 | 90.00 | -724.453 eV | 3.15% | 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.