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) | 3.723 | 10.220 | 19.412 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.750 | 10.041 | 19.209 | 90.00 | 90.00 | 90.00 | -501.221 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 3.678 | 10.086 | 18.941 | 90.00 | 90.00 | 90.00 | -63780.701 kJ/mol | 0.82% | Download CIF |
| UMA | P212121 (19) | 3.825 | 10.413 | 19.325 | 90.00 | 90.00 | 90.00 | -499.563 eV | 0.85% | Download CIF |
| GAFF+MACE Best | P212121 (19) | 3.760 | 10.126 | 19.139 | 90.00 | 90.00 | 90.00 | -501.176 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.870 | 9.302 | 19.826 | 90.00 | 90.00 | 90.00 | -63780.309 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.969 | 9.624 | 20.155 | 90.00 | 90.00 | 90.00 | -499.098 eV | 2.71% | 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.