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) | 10.274 | 13.504 | 11.410 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.411 | 12.352 | 11.450 | 90.00 | 90.00 | 90.00 | -1006.223 eV | 1.70% | Download CIF |
| MACE-OFF | Pbca (61) | 10.098 | 13.572 | 11.326 | 90.00 | 90.00 | 90.00 | -148268.139 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pbca (61) | 10.299 | 13.520 | 11.441 | 90.00 | 90.00 | 90.00 | -1001.981 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.442 | 11.371 | 11.913 | 90.00 | 90.00 | 90.00 | -1006.411 eV | 3.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.865 | 13.276 | 12.943 | 90.00 | 90.00 | 90.00 | -148267.519 kJ/mol | 4.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.405 | 13.536 | 13.061 | 90.00 | 90.00 | 90.00 | -1001.193 eV | 3.86% | 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.