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) | 5.142 | 8.370 | 25.903 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.039 | 8.106 | 25.832 | 90.00 | 90.00 | 90.00 | -775.802 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 4.984 | 8.174 | 24.999 | 90.00 | 90.00 | 90.00 | -79016.995 kJ/mol | 1.48% | Download CIF |
| UMA Best | P212121 (19) | 5.143 | 8.376 | 25.915 | 90.00 | 90.00 | 90.00 | -774.896 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.902 | 8.230 | 26.256 | 90.00 | 90.00 | 90.00 | -775.471 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.807 | 8.230 | 25.756 | 90.00 | 90.00 | 90.00 | -79016.968 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.912 | 8.358 | 26.227 | 90.00 | 90.00 | 90.00 | -774.863 eV | 0.98% | 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.