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) | 6.514 | 9.097 | 18.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.153 | 9.296 | 17.846 | 90.00 | 90.00 | 90.00 | -708.597 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.483 | 8.508 | 18.244 | 90.00 | 90.00 | 90.00 | -104983.378 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 6.478 | 9.064 | 18.212 | 90.00 | 90.00 | 90.00 | -705.571 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.441 | 8.838 | 18.528 | 90.00 | 90.00 | 90.00 | -708.305 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.605 | 8.283 | 18.559 | 90.00 | 90.00 | 90.00 | -104983.208 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.850 | 8.307 | 18.768 | 90.00 | 90.00 | 90.00 | -705.327 eV | 2.85% | 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.