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 | P21/c (14) | 7.878 | 15.921 | 7.555 | 90.00 | 96.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.861 | 15.601 | 7.544 | 90.00 | 95.21 | 90.00 | -646.942 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.623 | 15.726 | 7.294 | 90.00 | 97.73 | 90.00 | -74642.887 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 7.882 | 15.931 | 7.556 | 90.00 | 96.67 | 90.00 | -644.618 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.833 | 15.574 | 7.517 | 90.00 | 91.97 | 90.00 | -646.976 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.430 | 15.881 | 7.341 | 90.00 | 98.28 | 90.00 | -74642.889 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.544 | 15.974 | 7.732 | 90.00 | 97.03 | 90.00 | -644.599 eV | 1.19% | 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.