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) | 7.391 | 11.202 | 14.359 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.355 | 11.118 | 14.309 | 90.00 | 90.00 | 90.00 | -831.129 eV | 0.26% | Download CIF |
| MACE-OFF | P212121 (19) | 7.062 | 11.151 | 14.012 | 90.00 | 90.00 | 90.00 | -104953.578 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 7.390 | 11.215 | 14.348 | 90.00 | 90.00 | 90.00 | -828.447 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.002 | 11.232 | 14.302 | 90.00 | 90.00 | 90.00 | -829.029 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.005 | 11.253 | 14.181 | 90.00 | 90.00 | 90.00 | -104952.215 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.335 | 11.426 | 14.406 | 90.00 | 90.00 | 90.00 | -827.071 eV | 0.51% | 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.