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) | 7.888 | 8.643 | 29.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.689 | 8.231 | 29.057 | 90.00 | 90.00 | 90.00 | -1336.250 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 7.715 | 8.367 | 28.712 | 90.00 | 90.00 | 90.00 | -139461.825 kJ/mol | 1.52% | Download CIF |
| UMA Best | P212121 (19) | 7.882 | 8.628 | 29.777 | 90.00 | 90.00 | 90.00 | -1330.839 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.670 | 8.325 | 28.730 | 90.00 | 90.00 | 90.00 | -1336.192 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.618 | 8.413 | 29.216 | 90.00 | 90.00 | 90.00 | -139461.613 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.644 | 8.628 | 30.177 | 90.00 | 90.00 | 90.00 | -1330.660 eV | 0.74% | 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.