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 | P21/c (14) | 8.265 | 13.798 | 17.897 | 90.00 | 113.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.325 | 13.723 | 17.243 | 90.00 | 113.53 | 90.00 | -1312.805 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.106 | 13.591 | 17.504 | 90.00 | 113.81 | 90.00 | -151419.072 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 8.254 | 13.768 | 17.870 | 90.00 | 113.95 | 90.00 | -1308.072 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.304 | 13.769 | 17.236 | 90.00 | 113.49 | 90.00 | -1312.814 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.060 | 13.565 | 17.496 | 90.00 | 113.66 | 90.00 | -151419.096 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.132 | 13.762 | 17.966 | 90.00 | 113.70 | 90.00 | -1307.961 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.