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) | 8.308 | 10.426 | 13.363 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.444 | 10.233 | 13.213 | 90.00 | 90.00 | 90.00 | -788.056 eV | 0.77% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.320 | 10.475 | 13.074 | 90.00 | 90.00 | 90.00 | -134923.045 kJ/mol | 0.46% | Download CIF |
| UMA | Pbca (61) | 8.451 | 10.391 | 13.515 | 90.00 | 90.00 | 90.00 | -786.686 eV | 0.53% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.563 | 10.215 | 13.091 | 90.00 | 90.00 | 90.00 | -788.071 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.649 | 10.433 | 12.713 | 90.00 | 90.00 | 90.00 | -134923.095 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.360 | 10.368 | 13.767 | 90.00 | 90.00 | 90.00 | -786.661 eV | 0.70% | 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.