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) | 7.769 | 7.865 | 10.811 | 87.61 | 85.41 | 62.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.474 | 7.801 | 10.986 | 88.37 | 88.31 | 62.09 | -393.258 eV | 1.41% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.737 | 7.863 | 10.755 | 87.65 | 85.63 | 62.25 | -52823.262 kJ/mol | 0.20% | Download CIF |
| UMA | P-1 (2) | 7.828 | 7.932 | 10.878 | 87.70 | 85.55 | 62.24 | -391.900 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.402 | 7.796 | 11.034 | 88.26 | 89.56 | 62.27 | -393.261 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.785 | 7.790 | 10.738 | 85.61 | 85.49 | 64.47 | -52823.237 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.877 | 8.277 | 10.727 | 84.24 | 85.35 | 63.10 | -391.743 eV | 1.61% | 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.