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) | 8.276 | 10.042 | 15.189 | 74.44 | 81.70 | 82.47 | - | - | Download CIF |
| MACE | P-1 (2) | 8.388 | 9.981 | 14.726 | 107.43 | 94.75 | 99.53 | -802.972 eV | 6.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.162 | 9.908 | 14.859 | 73.13 | 82.58 | 82.80 | -85477.943 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.281 | 10.046 | 15.196 | 74.43 | 81.69 | 82.47 | -799.069 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.375 | 9.935 | 14.693 | 105.48 | 96.05 | 100.06 | -803.056 eV | 6.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.295 | 9.823 | 14.755 | 71.45 | 82.58 | 82.21 | -85477.928 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.649 | 9.867 | 14.840 | 72.28 | 82.43 | 83.11 | -798.899 eV | 1.75% | 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.