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) | 9.022 | 13.873 | 15.222 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.630 | 14.001 | 15.054 | 90.00 | 90.00 | 90.00 | -1275.003 eV | 1.06% | Download CIF |
| MACE-OFF | P212121 (19) | 8.868 | 13.568 | 15.070 | 90.00 | 90.00 | 90.00 | -141104.909 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 9.016 | 13.876 | 15.223 | 90.00 | 90.00 | 90.00 | -1269.947 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.664 | 13.946 | 15.273 | 90.00 | 90.00 | 90.00 | -1274.865 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.830 | 13.819 | 15.227 | 90.00 | 90.00 | 90.00 | -141104.609 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.930 | 14.027 | 15.321 | 90.00 | 90.00 | 90.00 | -1269.588 eV | 0.47% | 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.