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) | 10.074 | 11.640 | 22.687 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.570 | 11.468 | 22.383 | 90.00 | 90.00 | 90.00 | -1731.618 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 9.635 | 11.248 | 22.907 | 90.00 | 90.00 | 90.00 | -241572.670 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 10.049 | 11.606 | 22.677 | 90.00 | 90.00 | 90.00 | -1723.753 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.073 | 11.660 | 22.719 | 90.00 | 90.00 | 90.00 | -1731.801 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.344 | 11.547 | 23.012 | 90.00 | 90.00 | 90.00 | -241572.613 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.326 | 11.852 | 23.658 | 90.00 | 90.00 | 90.00 | -1723.468 eV | 2.25% | 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.