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) | 7.669 | 9.015 | 26.536 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.244 | 9.201 | 27.046 | 90.00 | 90.00 | 90.00 | -1331.398 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 7.461 | 8.794 | 25.925 | 90.00 | 90.00 | 90.00 | -115717.675 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 7.618 | 8.976 | 26.422 | 90.00 | 90.00 | 90.00 | -1325.922 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.427 | 8.945 | 26.505 | 90.00 | 90.00 | 90.00 | -1331.106 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.603 | 8.618 | 26.186 | 90.00 | 90.00 | 90.00 | -115717.559 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.696 | 8.776 | 26.521 | 90.00 | 90.00 | 90.00 | -1325.731 eV | 0.51% | 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.