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) | 7.934 | 11.263 | 13.029 | 75.45 | 85.76 | 71.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.999 | 10.659 | 12.905 | 77.64 | 84.28 | 72.87 | -717.790 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.921 | 11.134 | 12.515 | 75.76 | 85.43 | 70.45 | -77890.620 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.904 | 11.236 | 12.990 | 75.44 | 85.81 | 71.03 | -714.853 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.182 | 10.496 | 12.594 | 80.97 | 84.15 | 72.30 | -717.929 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.023 | 11.085 | 12.308 | 82.35 | 88.97 | 69.09 | -77890.552 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.051 | 11.140 | 12.728 | 82.23 | 89.09 | 69.70 | -714.703 eV | 1.87% | 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.