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 | Cm (8) | 18.232 | 6.580 | 12.649 | 90.00 | 131.65 | 90.00 | - | - | Download CIF |
| MACE | Cm (8) | 18.295 | 6.854 | 12.294 | 90.00 | 130.85 | 90.00 | -742.534 eV | 1.29% | Download CIF |
| MACE-OFF | Cm (8) | 18.014 | 6.357 | 12.529 | 90.00 | 131.62 | 90.00 | -82069.715 kJ/mol | 0.93% | Download CIF |
| UMA Best | Cm (8) | 18.250 | 6.582 | 12.667 | 90.00 | 131.68 | 90.00 | -740.910 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 7.532 | 8.841 | 8.941 | 94.60 | 96.41 | 97.75 | -371.192 eV | 24.80% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.595 | 9.206 | 9.405 | 90.62 | 100.79 | 104.29 | -41034.832 kJ/mol | 25.80% | Download CIF |
| GAFF+UMA | P1 (1) | 7.207 | 9.094 | 9.246 | 93.41 | 97.91 | 100.65 | -370.381 eV | 25.35% | 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.