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) | 10.077 | 11.629 | 18.537 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.101 | 11.533 | 18.008 | 90.00 | 90.00 | 90.00 | -1547.336 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 9.740 | 11.514 | 18.476 | 90.00 | 90.00 | 90.00 | -180109.776 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 10.077 | 11.631 | 18.537 | 90.00 | 90.00 | 90.00 | -1538.838 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.113 | 11.608 | 17.845 | 90.00 | 90.00 | 90.00 | -1547.308 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.886 | 11.596 | 18.008 | 90.00 | 90.00 | 90.00 | -180109.736 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.200 | 11.734 | 18.086 | 90.00 | 90.00 | 90.00 | -1538.721 eV | 0.76% | 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.