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) | 12.350 | 7.862 | 14.682 | 90.00 | 105.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.314 | 7.862 | 14.649 | 90.00 | 106.67 | 90.00 | -937.441 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 12.231 | 7.701 | 14.494 | 90.00 | 104.78 | 90.00 | -124120.340 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 12.388 | 7.890 | 14.733 | 90.00 | 105.57 | 90.00 | -932.392 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.237 | 7.931 | 14.648 | 90.00 | 106.65 | 90.00 | -937.313 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.248 | 7.763 | 14.375 | 90.00 | 104.39 | 90.00 | -124120.295 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.371 | 8.005 | 14.593 | 90.00 | 105.34 | 90.00 | -932.338 eV | 0.46% | 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.