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) | 8.548 | 9.306 | 14.778 | 101.96 | 94.57 | 113.06 | - | - | Download CIF |
| MACE | P-1 (2) | 8.227 | 9.671 | 14.411 | 75.22 | 86.58 | 66.10 | -738.246 eV | 9.26% | Download CIF |
| MACE-OFF | P-1 (2) | 8.336 | 8.772 | 14.720 | 103.54 | 95.53 | 111.45 | -90198.388 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 8.542 | 9.298 | 14.777 | 101.99 | 94.61 | 113.02 | -734.545 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.174 | 9.662 | 14.577 | 75.50 | 87.49 | 66.48 | -738.226 eV | 9.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.175 | 9.115 | 14.651 | 102.87 | 93.03 | 113.05 | -90198.374 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.422 | 9.361 | 15.021 | 103.02 | 91.52 | 114.02 | -734.453 eV | 1.09% | 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.