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) | 10.090 | 10.811 | 8.414 | 90.00 | 112.68 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.653 | 11.084 | 7.571 | 90.00 | 107.67 | 90.00 | -534.306 eV | 3.28% | Download CIF |
| MACE-OFF | Cc (9) | 9.911 | 10.598 | 8.249 | 90.00 | 111.68 | 90.00 | -67929.290 kJ/mol | 1.04% | Download CIF |
| UMA Best | Cc (9) | 10.117 | 10.826 | 8.428 | 90.00 | 112.63 | 90.00 | -531.637 eV | 0.10% | Download CIF |
| GAFF+MACE | Cc (9) | 9.591 | 10.882 | 7.719 | 90.00 | 106.04 | 90.00 | -534.290 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.771 | 10.039 | 8.571 | 90.00 | 110.28 | 90.00 | -67929.264 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | Cc (9) | 10.048 | 10.469 | 8.753 | 90.00 | 110.97 | 90.00 | -531.611 eV | 1.43% | 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.