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) | 9.540 | 10.605 | 11.487 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.460 | 9.553 | 11.187 | 90.00 | 90.00 | 90.00 | -778.776 eV | 2.23% | Download CIF |
| MACE-OFF Best | Pbca (61) | 9.549 | 10.652 | 11.488 | 90.00 | 90.00 | 90.00 | -138635.075 kJ/mol | 0.09% | Download CIF |
| UMA | Pbca (61) | 9.553 | 10.663 | 11.525 | 90.00 | 90.00 | 90.00 | -768.114 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.409 | 13.170 | 12.418 | 90.00 | 90.00 | 90.00 | -778.140 eV | 10.85% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.508 | 14.000 | 13.590 | 90.00 | 90.00 | 90.00 | -138634.491 kJ/mol | 13.68% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.495 | 14.135 | 13.360 | 90.00 | 90.00 | 90.00 | -766.753 eV | 13.58% | 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.