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) | 10.876 | 13.625 | 13.656 | 66.12 | 83.72 | 78.99 | - | - | Download CIF |
| MACE | P-1 (2) | 10.485 | 12.957 | 13.638 | 66.25 | 84.00 | 77.25 | -1243.875 eV | 1.64% | Download CIF |
| MACE-OFF | P-1 (2) | 10.404 | 13.404 | 13.488 | 66.26 | 78.24 | 83.33 | -135052.455 kJ/mol | 2.12% | Download CIF |
| UMA Best | P-1 (2) | 10.728 | 13.571 | 13.610 | 66.10 | 83.51 | 79.07 | -1237.300 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.457 | 13.024 | 13.575 | 65.66 | 84.17 | 78.57 | -1243.782 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.545 | 13.491 | 13.645 | 64.26 | 79.41 | 84.47 | -135052.269 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.701 | 13.654 | 13.772 | 64.19 | 79.88 | 84.96 | -1237.122 eV | 1.53% | 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.