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) | 11.214 | 11.476 | 13.807 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.888 | 11.262 | 13.777 | 90.00 | 90.00 | 90.00 | -1220.650 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 11.111 | 11.363 | 13.419 | 90.00 | 90.00 | 90.00 | -125135.302 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 11.217 | 11.479 | 13.810 | 90.00 | 90.00 | 90.00 | -1215.582 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.677 | 11.169 | 14.120 | 90.00 | 90.00 | 90.00 | -1220.635 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.636 | 11.426 | 13.828 | 90.00 | 90.00 | 90.00 | -125135.002 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.761 | 11.506 | 14.073 | 90.00 | 90.00 | 90.00 | -1215.228 eV | 1.04% | 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.