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) | 7.905 | 11.228 | 19.320 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.753 | 10.953 | 18.792 | 90.00 | 90.00 | 90.00 | -1169.387 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 7.815 | 10.943 | 19.203 | 90.00 | 90.00 | 90.00 | -116952.907 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 7.915 | 11.237 | 19.417 | 90.00 | 90.00 | 90.00 | -1162.941 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.777 | 10.837 | 18.907 | 90.00 | 90.00 | 90.00 | -1169.342 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.832 | 10.803 | 19.253 | 90.00 | 90.00 | 90.00 | -116952.910 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.954 | 11.118 | 19.437 | 90.00 | 90.00 | 90.00 | -1162.944 eV | 0.37% | 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.