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) | 7.645 | 7.824 | 8.972 | 100.56 | 96.75 | 114.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.540 | 7.650 | 8.915 | 95.92 | 101.00 | 113.06 | -278.262 eV | 1.69% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.646 | 7.842 | 8.871 | 99.40 | 96.16 | 115.59 | -54325.257 kJ/mol | 0.47% | Download CIF |
| UMA | P-1 (2) | 7.724 | 7.907 | 9.056 | 100.52 | 96.72 | 114.63 | -275.497 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.705 | 7.870 | 8.905 | 73.48 | 88.82 | 63.59 | -277.898 eV | 8.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.867 | 7.956 | 8.839 | 87.48 | 72.12 | 64.49 | -54324.979 kJ/mol | 9.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.847 | 8.050 | 9.150 | 73.70 | 88.93 | 63.87 | -275.356 eV | 9.17% | 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.