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) | 10.663 | 13.185 | 11.545 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.546 | 10.706 | 13.326 | 90.00 | 90.00 | 90.00 | -1055.286 eV | 5.89% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.469 | 13.216 | 11.383 | 90.00 | 90.00 | 90.00 | -195501.700 kJ/mol | 0.58% | Download CIF |
| UMA | Pbca (61) | 10.869 | 13.377 | 11.597 | 90.00 | 90.00 | 90.00 | -1047.076 eV | 0.64% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.924 | 13.964 | 10.688 | 90.00 | 90.00 | 90.00 | -1055.120 eV | 3.38% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.291 | 13.800 | 11.268 | 90.00 | 90.00 | 90.00 | -195501.281 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.018 | 13.795 | 11.194 | 90.00 | 90.00 | 90.00 | -1046.324 eV | 1.83% | 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.