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 | P21/c (14) | 7.381 | 12.845 | 9.008 | 90.00 | 105.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.410 | 12.621 | 9.082 | 90.00 | 106.15 | 90.00 | -527.849 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 7.481 | 12.706 | 8.472 | 90.00 | 103.72 | 90.00 | -68342.483 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 7.383 | 12.858 | 9.013 | 90.00 | 105.29 | 90.00 | -525.936 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.391 | 12.620 | 9.150 | 90.00 | 106.82 | 90.00 | -527.842 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.470 | 12.705 | 8.483 | 90.00 | 103.61 | 90.00 | -68342.482 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.314 | 12.895 | 8.772 | 90.00 | 104.02 | 90.00 | -525.934 eV | 0.78% | 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.