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) | 7.863 | 10.989 | 14.470 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.480 | 10.585 | 14.393 | 90.00 | 90.00 | 90.00 | -809.483 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 7.656 | 10.935 | 14.367 | 90.00 | 90.00 | 90.00 | -138768.592 kJ/mol | 0.64% | Download CIF |
| UMA Best | P212121 (19) | 7.904 | 10.995 | 14.679 | 90.00 | 90.00 | 90.00 | -800.752 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.684 | 10.662 | 14.076 | 90.00 | 90.00 | 90.00 | -809.545 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.749 | 11.064 | 14.189 | 90.00 | 90.00 | 90.00 | -138768.564 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.806 | 11.224 | 14.356 | 90.00 | 90.00 | 90.00 | -800.555 eV | 0.61% | 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.