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) | 11.059 | 12.763 | 15.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.646 | 12.463 | 14.748 | 90.00 | 90.00 | 90.00 | -1477.576 eV | 1.66% | Download CIF |
| MACE-OFF | Pbca (61) | 10.581 | 12.387 | 15.088 | 90.00 | 90.00 | 90.00 | -162396.092 kJ/mol | 1.48% | Download CIF |
| UMA Best | Pbca (61) | 10.979 | 12.718 | 15.039 | 90.00 | 90.00 | 90.00 | -1468.368 eV | 0.51% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.567 | 12.506 | 14.691 | 90.00 | 90.00 | 90.00 | -1477.591 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.581 | 12.360 | 15.147 | 90.00 | 90.00 | 90.00 | -162396.096 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.897 | 12.537 | 15.252 | 90.00 | 90.00 | 90.00 | -1468.373 eV | 0.63% | 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.