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 | P212121 (19) | 8.010 | 11.607 | 18.978 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.758 | 10.994 | 19.341 | 90.00 | 90.00 | 90.00 | -1158.708 eV | 1.72% | Download CIF |
| MACE-OFF | P212121 (19) | 7.883 | 11.127 | 18.458 | 90.00 | 90.00 | 90.00 | -135400.355 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 8.013 | 11.610 | 18.983 | 90.00 | 90.00 | 90.00 | -1154.081 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.712 | 10.962 | 19.671 | 90.00 | 90.00 | 90.00 | -1158.607 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.908 | 11.035 | 18.439 | 90.00 | 90.00 | 90.00 | -135400.313 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.009 | 11.313 | 19.023 | 90.00 | 90.00 | 90.00 | -1154.015 eV | 0.46% | 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.