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) | 12.700 | 12.866 | 25.877 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.686 | 12.747 | 25.530 | 90.00 | 90.00 | 90.00 | -2672.894 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 12.608 | 12.704 | 25.458 | 90.00 | 90.00 | 90.00 | -307732.903 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 12.704 | 12.869 | 25.881 | 90.00 | 90.00 | 90.00 | -2663.173 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.228 | 12.866 | 25.742 | 90.00 | 90.00 | 90.00 | -2672.773 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.398 | 12.650 | 25.851 | 90.00 | 90.00 | 90.00 | -307732.998 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.582 | 12.823 | 26.147 | 90.00 | 90.00 | 90.00 | -2663.007 eV | 0.39% | 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.