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) | 7.012 | 11.721 | 21.825 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.997 | 11.581 | 22.230 | 90.00 | 90.00 | 90.00 | -1196.542 eV | 0.54% | Download CIF |
| MACE-OFF | P212121 (19) | 6.988 | 11.602 | 21.631 | 90.00 | 90.00 | 90.00 | -140687.347 kJ/mol | 0.37% | Download CIF |
| UMA Best | P212121 (19) | 7.015 | 11.725 | 21.836 | 90.00 | 90.00 | 90.00 | -1194.104 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.862 | 11.351 | 22.900 | 90.00 | 90.00 | 90.00 | -1196.587 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.108 | 11.912 | 23.075 | 90.00 | 90.00 | 90.00 | -140687.203 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.625 | 12.762 | 24.226 | 90.00 | 90.00 | 90.00 | -1193.319 eV | 6.61% | 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.