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 | Pbcn (60) | 17.742 | 8.304 | 33.467 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.150 | 8.378 | 32.650 | 90.00 | 90.00 | 90.00 | -3288.358 eV | 1.11% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.594 | 8.189 | 32.956 | 90.00 | 90.00 | 90.00 | -417560.956 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pbcn (60) | 17.746 | 8.308 | 33.478 | 90.00 | 90.00 | 90.00 | -3271.588 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.129 | 8.389 | 32.679 | 90.00 | 90.00 | 90.00 | -3288.349 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.348 | 8.188 | 33.105 | 90.00 | 90.00 | 90.00 | -417560.720 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | Pbcn (60) | 17.582 | 8.403 | 33.588 | 90.00 | 90.00 | 90.00 | -3271.123 eV | 0.41% | 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.