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 | Pbca (61) | 10.339 | 15.444 | 14.016 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.113 | 14.522 | 14.533 | 90.00 | 90.00 | 90.00 | -1412.628 eV | 1.97% | Download CIF |
| MACE-OFF | Pbca (61) | 10.425 | 15.033 | 13.416 | 90.00 | 90.00 | 90.00 | -217154.547 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pbca (61) | 10.354 | 15.465 | 14.028 | 90.00 | 90.00 | 90.00 | -1410.244 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.316 | 14.467 | 13.458 | 90.00 | 90.00 | 90.00 | -1413.842 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.464 | 14.989 | 13.438 | 90.00 | 90.00 | 90.00 | -217154.543 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.633 | 15.463 | 14.062 | 90.00 | 90.00 | 90.00 | -1410.073 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.