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) | 6.169 | 12.922 | 12.930 | 66.75 | 87.86 | 84.65 | - | - | Download CIF |
| MACE | P-1 (2) | 6.073 | 12.666 | 12.913 | 66.57 | 84.75 | 88.89 | -627.709 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 6.111 | 12.703 | 12.722 | 66.30 | 84.58 | 87.44 | -76511.625 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 6.139 | 12.891 | 12.924 | 66.61 | 88.00 | 84.49 | -625.008 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.969 | 12.609 | 13.105 | 67.01 | 85.56 | 89.54 | -627.704 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.946 | 12.642 | 13.053 | 66.17 | 86.03 | 87.76 | -76511.542 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.980 | 12.871 | 13.119 | 66.90 | 86.05 | 88.23 | -624.866 eV | 1.33% | 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.