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) | 7.993 | 11.481 | 12.651 | 86.66 | 72.32 | 86.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.695 | 11.632 | 12.290 | 90.08 | 107.23 | 92.56 | -741.259 eV | 5.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.776 | 11.257 | 12.422 | 92.55 | 107.57 | 92.42 | -77946.593 kJ/mol | 5.41% | Download CIF |
| UMA Best | P-1 (2) | 7.991 | 11.480 | 12.655 | 86.67 | 72.26 | 86.77 | -739.102 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.544 | 11.986 | 12.008 | 90.15 | 105.43 | 92.63 | -741.296 eV | 6.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.873 | 11.262 | 12.336 | 92.15 | 108.31 | 92.65 | -77946.584 kJ/mol | 5.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.993 | 11.448 | 12.518 | 87.02 | 71.73 | 86.75 | -739.075 eV | 0.31% | 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.