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) | 8.860 | 12.105 | 14.547 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.855 | 11.867 | 14.574 | 90.00 | 90.00 | 90.00 | -1072.505 eV | 0.37% | Download CIF |
| MACE-OFF | P212121 (19) | 8.703 | 11.886 | 14.184 | 90.00 | 90.00 | 90.00 | -114274.053 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 8.863 | 12.110 | 14.550 | 90.00 | 90.00 | 90.00 | -1071.393 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.631 | 11.829 | 14.888 | 90.00 | 90.00 | 90.00 | -1072.447 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.659 | 11.889 | 14.426 | 90.00 | 90.00 | 90.00 | -114273.899 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.780 | 12.098 | 14.766 | 90.00 | 90.00 | 90.00 | -1071.150 eV | 0.41% | 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.