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) | 8.762 | 19.475 | 10.435 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.773 | 18.885 | 10.110 | 90.00 | 90.00 | 90.00 | -1154.647 eV | 1.04% | Download CIF |
| MACE-OFF | Pbca (61) | 8.666 | 18.411 | 10.103 | 90.00 | 90.00 | 90.00 | -116383.182 kJ/mol | 1.62% | Download CIF |
| UMA Best | Pbca (61) | 8.768 | 19.478 | 10.438 | 90.00 | 90.00 | 90.00 | -1152.251 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.530 | 10.131 | 19.302 | 90.00 | 90.00 | 90.00 | -1154.513 eV | 22.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.546 | 10.089 | 18.695 | 90.00 | 90.00 | 90.00 | -116383.162 kJ/mol | 21.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.506 | 10.236 | 19.522 | 90.00 | 90.00 | 90.00 | -1152.281 eV | 22.91% | 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.