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 | Pbcn (60) | 10.215 | 13.727 | 14.987 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 9.988 | 13.513 | 14.812 | 90.00 | 90.00 | 90.00 | -1387.024 eV | 0.83% | Download CIF |
| MACE-OFF | Pbcn (60) | 9.830 | 13.917 | 14.898 | 90.00 | 90.00 | 90.00 | -157528.403 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pbcn (60) | 10.223 | 13.742 | 15.003 | 90.00 | 90.00 | 90.00 | -1377.820 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbcn (60) | 10.014 | 13.512 | 14.825 | 90.00 | 90.00 | 90.00 | -1387.026 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 11.270 | 12.216 | 15.051 | 90.00 | 90.00 | 90.00 | -157527.289 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | Pbcn (60) | 11.419 | 12.594 | 15.085 | 90.00 | 90.00 | 90.00 | -1377.073 eV | 3.45% | 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.