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) | 7.642 | 11.889 | 14.808 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.577 | 11.811 | 14.450 | 90.00 | 90.00 | 90.00 | -866.955 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 7.446 | 11.496 | 14.507 | 90.00 | 90.00 | 90.00 | -91485.572 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 7.643 | 11.891 | 14.818 | 90.00 | 90.00 | 90.00 | -862.664 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.934 | 11.287 | 14.435 | 90.00 | 90.00 | 90.00 | -866.636 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.435 | 11.486 | 14.454 | 90.00 | 90.00 | 90.00 | -91485.519 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.649 | 11.841 | 14.765 | 90.00 | 90.00 | 90.00 | -862.690 eV | 0.13% | 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.