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) | 8.903 | 9.229 | 14.755 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.153 | 9.917 | 13.214 | 90.00 | 90.00 | 90.00 | -834.738 eV | 3.45% | Download CIF |
| MACE-OFF | P212121 (19) | 8.493 | 9.045 | 14.620 | 90.00 | 90.00 | 90.00 | -93258.156 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 8.918 | 9.248 | 14.809 | 90.00 | 90.00 | 90.00 | -831.569 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.601 | 9.684 | 14.498 | 90.00 | 90.00 | 90.00 | -834.584 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.391 | 8.887 | 15.163 | 90.00 | 90.00 | 90.00 | -93257.916 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.688 | 9.256 | 15.117 | 90.00 | 90.00 | 90.00 | -831.331 eV | 0.86% | 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.