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 | P-1 (2) | 4.916 | 9.898 | 11.311 | 88.78 | 78.35 | 82.91 | - | - | Download CIF |
| MACE | P-1 (2) | 4.824 | 9.599 | 10.909 | 87.91 | 77.99 | 82.09 | -331.566 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 4.750 | 9.490 | 11.221 | 87.20 | 78.58 | 82.59 | -40461.594 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 4.922 | 9.903 | 11.324 | 88.67 | 78.30 | 82.85 | -330.669 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.915 | 10.602 | 12.164 | 82.34 | 82.14 | 89.47 | -331.445 eV | 7.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.191 | 9.685 | 12.164 | 97.69 | 97.69 | 93.47 | -40461.410 kJ/mol | 7.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.307 | 10.171 | 12.340 | 80.05 | 83.76 | 83.73 | -330.543 eV | 5.43% | 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.