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 | Cc (9) | 7.627 | 13.395 | 11.846 | 90.00 | 90.87 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.879 | 12.689 | 11.916 | 90.00 | 93.85 | 90.00 | -818.963 eV | 1.80% | Download CIF |
| MACE-OFF | Cc (9) | 7.525 | 13.340 | 11.684 | 90.00 | 91.58 | 90.00 | -145082.887 kJ/mol | 0.59% | Download CIF |
| UMA | Cc (9) | 7.724 | 13.551 | 11.986 | 90.00 | 90.58 | 90.00 | -814.635 eV | 0.63% | Download CIF |
| GAFF+MACE | Cc (9) | 7.814 | 12.804 | 11.901 | 90.00 | 93.50 | 90.00 | -818.872 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF Best | Cc (9) | 7.464 | 13.401 | 11.796 | 90.00 | 91.94 | 90.00 | -145082.863 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | Cc (9) | 7.653 | 13.756 | 11.901 | 90.00 | 90.72 | 90.00 | -814.410 eV | 0.60% | 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.