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) | 9.266 | 12.959 | 13.101 | 96.25 | 109.18 | 106.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.198 | 12.917 | 13.254 | 96.05 | 108.97 | 107.43 | -946.379 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 9.291 | 12.812 | 12.925 | 96.51 | 110.17 | 105.94 | -103810.438 kJ/mol | 0.59% | Download CIF |
| UMA Best | P-1 (2) | 9.270 | 12.967 | 13.108 | 96.28 | 109.17 | 106.07 | -944.169 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.629 | 12.490 | 13.212 | 94.22 | 111.17 | 108.47 | -946.187 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.670 | 12.523 | 12.666 | 74.42 | 71.34 | 70.28 | -103810.500 kJ/mol | 10.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.885 | 12.544 | 12.801 | 74.67 | 71.67 | 70.82 | -944.034 eV | 10.77% | 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.