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 | Pnma (62) | 6.738 | 13.870 | 8.934 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 6.637 | 13.610 | 8.873 | 90.00 | 90.00 | 90.00 | -559.408 eV | 0.68% | Download CIF |
| MACE-OFF | Pnma (62) | 6.614 | 13.537 | 9.188 | 90.00 | 90.00 | 90.00 | -97888.106 kJ/mol | 1.18% | Download CIF |
| UMA Best | Pnma (62) | 6.787 | 14.014 | 8.995 | 90.00 | 90.00 | 90.00 | -559.177 eV | 0.41% | Download CIF |
| GAFF+MACE | Pnma (62) | 6.679 | 13.450 | 8.898 | 90.00 | 90.00 | 90.00 | -559.394 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 6.727 | 13.286 | 9.205 | 90.00 | 90.00 | 90.00 | -97888.089 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pnma (62) | 6.867 | 13.742 | 9.109 | 90.00 | 90.00 | 90.00 | -559.087 eV | 0.80% | 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.