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) | 10.916 | 12.355 | 23.455 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.821 | 12.384 | 23.294 | 90.00 | 90.00 | 90.00 | -2105.609 eV | 0.30% | Download CIF |
| MACE-OFF | P212121 (19) | 10.772 | 12.240 | 23.193 | 90.00 | 90.00 | 90.00 | -216608.000 kJ/mol | 0.56% | Download CIF |
| UMA Best | P212121 (19) | 10.916 | 12.353 | 23.457 | 90.00 | 90.00 | 90.00 | -2100.529 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.675 | 12.330 | 23.376 | 90.00 | 90.00 | 90.00 | -2106.221 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.580 | 12.236 | 23.428 | 90.00 | 90.00 | 90.00 | -216608.120 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.911 | 12.352 | 23.467 | 90.00 | 90.00 | 90.00 | -2100.287 eV | 0.02% | 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.