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) | 7.847 | 14.249 | 15.092 | 118.00 | 90.70 | 92.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.765 | 14.042 | 14.542 | 62.73 | 85.17 | 87.49 | -1005.858 eV | 7.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.813 | 14.108 | 14.589 | 62.71 | 87.80 | 87.75 | -132459.044 kJ/mol | 6.59% | Download CIF |
| UMA Best | P-1 (2) | 7.933 | 14.289 | 15.162 | 117.68 | 91.09 | 92.56 | -1002.243 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.664 | 14.078 | 14.567 | 63.17 | 85.01 | 87.98 | -1005.867 eV | 7.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.747 | 14.138 | 14.711 | 62.59 | 87.49 | 87.68 | -132459.031 kJ/mol | 6.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.776 | 14.429 | 15.313 | 117.00 | 91.81 | 92.17 | -1002.186 eV | 0.80% | 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.