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) | 5.618 | 15.430 | 25.836 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.609 | 15.429 | 25.822 | 90.00 | 90.00 | 90.00 | -1495.702 eV | 0.04% | Download CIF |
| MACE-OFF | P212121 (19) | 5.496 | 15.350 | 25.443 | 90.00 | 90.00 | 90.00 | -184608.943 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 5.620 | 15.433 | 25.845 | 90.00 | 90.00 | 90.00 | -1491.763 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.248 | 15.978 | 25.075 | 90.00 | 90.00 | 90.00 | -1496.259 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.680 | 14.981 | 24.753 | 90.00 | 90.00 | 90.00 | -184608.905 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.726 | 15.277 | 25.446 | 90.00 | 90.00 | 90.00 | -1491.609 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.