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) | 10.608 | 15.374 | 11.326 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.319 | 15.904 | 12.620 | 90.00 | 90.00 | 90.00 | -1126.324 eV | 4.50% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.593 | 15.377 | 11.314 | 90.00 | 90.00 | 90.00 | -232535.246 kJ/mol | 0.04% | Download CIF |
| UMA | Pbca (61) | 10.849 | 15.682 | 11.557 | 90.00 | 90.00 | 90.00 | -1122.688 eV | 1.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.406 | 11.281 | 15.730 | 90.00 | 90.00 | 90.00 | -1124.767 eV | 11.23% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.602 | 15.437 | 11.264 | 90.00 | 90.00 | 90.00 | -232535.260 kJ/mol | 0.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.030 | 11.358 | 15.717 | 90.00 | 90.00 | 90.00 | -1122.615 eV | 11.48% | 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.