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) | 7.004 | 22.750 | 16.138 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.281 | 22.297 | 15.269 | 90.00 | 90.00 | 90.00 | -1795.736 eV | 1.89% | Download CIF |
| MACE-OFF | Pbca (61) | 6.826 | 22.322 | 15.801 | 90.00 | 90.00 | 90.00 | -222195.324 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbca (61) | 7.004 | 22.754 | 16.140 | 90.00 | 90.00 | 90.00 | -1788.586 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.116 | 22.463 | 15.525 | 90.00 | 90.00 | 90.00 | -1795.350 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.798 | 22.382 | 15.761 | 90.00 | 90.00 | 90.00 | -222195.323 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.010 | 22.939 | 15.892 | 90.00 | 90.00 | 90.00 | -1788.552 eV | 0.41% | 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.