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 | P1 (1) | 8.083 | 11.402 | 14.406 | 92.20 | 90.44 | 104.50 | - | - | Download CIF |
| MACE | P1 (1) | 7.738 | 11.594 | 13.872 | 84.38 | 89.71 | 76.80 | -844.744 eV | 4.97% | Download CIF |
| MACE-OFF | P1 (1) | 7.896 | 11.120 | 13.989 | 92.99 | 90.79 | 104.45 | -101472.507 kJ/mol | 1.39% | Download CIF |
| UMA Best | P1 (1) | 8.062 | 11.367 | 14.369 | 92.17 | 90.56 | 104.43 | -841.471 eV | 0.16% | Download CIF |
| GAFF+MACE | P1 (1) | 7.742 | 11.604 | 13.895 | 94.86 | 90.67 | 102.30 | -844.552 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.864 | 11.227 | 13.828 | 91.91 | 91.81 | 102.87 | -101472.410 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P1 (1) | 7.998 | 11.444 | 14.153 | 91.53 | 91.48 | 102.41 | -841.230 eV | 0.88% | 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.