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) | 15.563 | 9.938 | 7.943 | 90.00 | 97.24 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.562 | 9.452 | 7.541 | 90.00 | 95.57 | 90.00 | -847.156 eV | 1.82% | Download CIF |
| MACE-OFF | Cc (9) | 15.114 | 9.406 | 7.705 | 90.00 | 97.85 | 90.00 | -81155.477 kJ/mol | 1.93% | Download CIF |
| UMA Best | Cc (9) | 15.533 | 9.953 | 7.820 | 90.00 | 96.75 | 90.00 | -843.097 eV | 0.36% | Download CIF |
| GAFF+MACE | Cc (9) | 15.472 | 9.191 | 7.785 | 90.00 | 96.30 | 90.00 | -847.122 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.223 | 9.188 | 7.965 | 90.00 | 98.00 | 90.00 | -81155.474 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | Cc (9) | 15.581 | 9.573 | 8.070 | 90.00 | 97.16 | 90.00 | -843.028 eV | 0.91% | 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.