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) | 23.594 | 8.174 | 14.264 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 22.532 | 8.086 | 14.582 | 90.00 | 90.00 | 90.00 | -1643.145 eV | 1.30% | Download CIF |
| MACE-OFF | Pbcn (60) | 24.791 | 7.757 | 14.191 | 90.00 | 90.00 | 90.00 | -379251.474 kJ/mol | 1.78% | Download CIF |
| UMA Best | Pbcn (60) | 24.087 | 8.323 | 14.507 | 90.00 | 90.00 | 90.00 | -1629.025 eV | 0.94% | Download CIF |
| GAFF+MACE | Pbcn (60) | 22.531 | 8.086 | 14.584 | 90.00 | 90.00 | 90.00 | -1643.145 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 24.803 | 7.756 | 14.189 | 90.00 | 90.00 | 90.00 | -379251.474 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | Pbcn (60) | 24.197 | 8.340 | 14.527 | 90.00 | 90.00 | 90.00 | -1629.038 eV | 1.07% | 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.