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 | P-1 (2) | 8.881 | 11.513 | 11.553 | 110.02 | 101.03 | 112.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.518 | 10.870 | 10.915 | 68.61 | 68.42 | 82.91 | -622.774 eV | 12.10% | Download CIF |
| MACE-OFF | P-1 (2) | 8.770 | 11.287 | 11.394 | 107.78 | 112.37 | 100.59 | -105621.496 kJ/mol | 3.10% | Download CIF |
| UMA Best | P-1 (2) | 8.934 | 11.601 | 11.680 | 110.04 | 101.06 | 111.92 | -620.267 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.509 | 10.869 | 10.910 | 69.36 | 68.81 | 82.61 | -622.742 eV | 12.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.661 | 10.873 | 11.296 | 68.19 | 71.45 | 79.71 | -105621.412 kJ/mol | 11.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.835 | 11.525 | 11.735 | 63.31 | 68.74 | 77.14 | -620.222 eV | 10.93% | 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.