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 | 11.618 | 12.373 | 95.95 | 108.43 | 108.89 | - | - | Download CIF |
| MACE | P-1 (2) | 7.669 | 9.979 | 12.543 | 80.49 | 72.87 | 78.88 | -642.887 eV | 10.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.591 | 11.411 | 11.715 | 74.36 | 73.46 | 73.52 | -69885.123 kJ/mol | 10.42% | Download CIF |
| UMA Best | P-1 (2) | 7.924 | 11.638 | 12.361 | 95.85 | 108.49 | 108.71 | -641.069 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.630 | 10.847 | 12.013 | 90.63 | 103.95 | 108.68 | -642.848 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.766 | 10.937 | 11.944 | 76.61 | 71.80 | 72.49 | -69885.292 kJ/mol | 10.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.923 | 11.101 | 12.364 | 93.11 | 106.83 | 108.89 | -641.310 eV | 1.19% | 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.