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) | 11.648 | 14.817 | 15.185 | 78.55 | 67.48 | 89.44 | - | - | Download CIF |
| MACE | P-1 (2) | 11.380 | 14.393 | 14.655 | 100.66 | 112.51 | 90.65 | -1551.685 eV | 7.77% | Download CIF |
| MACE-OFF | P-1 (2) | 11.272 | 14.710 | 14.885 | 77.57 | 68.41 | 89.20 | -184265.217 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 11.574 | 14.757 | 15.133 | 78.51 | 67.73 | 89.65 | -1543.364 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.257 | 14.325 | 14.581 | 78.83 | 67.62 | 88.94 | -1551.688 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.183 | 14.547 | 15.038 | 100.76 | 111.20 | 90.89 | -184265.137 kJ/mol | 7.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.369 | 14.619 | 15.183 | 100.20 | 111.77 | 91.72 | -1543.410 eV | 6.94% | 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.