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) | 8.254 | 9.354 | 14.698 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.254 | 9.354 | 14.698 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.011 | 9.248 | 13.993 | 90.00 | 90.00 | 90.00 | -76613.713 kJ/mol | 1.48% | Download CIF |
| UMA | P212121 (19) | 8.259 | 9.345 | 14.690 | 90.00 | 90.00 | 90.00 | -721.892 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.254 | 9.354 | 14.698 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.641 | 9.522 | 14.470 | 90.00 | 90.00 | 90.00 | -76613.547 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.754 | 9.748 | 14.745 | 90.00 | 90.00 | 90.00 | -721.734 eV | 1.76% | 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.