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) | 6.209 | 7.858 | 14.380 | 105.76 | 97.05 | 96.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.919 | 7.230 | 13.658 | 104.33 | 91.64 | 97.39 | -434.725 eV | 4.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.309 | 7.755 | 13.402 | 105.79 | 96.57 | 97.09 | -50710.634 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 6.215 | 7.868 | 14.388 | 105.73 | 97.12 | 97.00 | -433.312 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.803 | 7.776 | 12.170 | 88.08 | 82.12 | 84.79 | -434.329 eV | 8.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.345 | 7.905 | 12.900 | 77.78 | 79.53 | 81.37 | -50710.590 kJ/mol | 7.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.190 | 7.907 | 14.125 | 76.11 | 78.07 | 81.27 | -433.318 eV | 6.40% | 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.