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) | 8.146 | 10.310 | 14.933 | 72.04 | 85.67 | 84.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.858 | 10.204 | 14.710 | 71.96 | 85.68 | 83.45 | -816.276 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 8.061 | 10.025 | 14.712 | 73.68 | 85.89 | 84.41 | -99437.690 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 8.148 | 10.313 | 14.941 | 72.06 | 85.67 | 84.09 | -811.915 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.713 | 10.417 | 14.766 | 71.78 | 85.17 | 83.04 | -816.265 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.042 | 10.056 | 14.696 | 73.44 | 85.72 | 84.53 | -99437.694 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.099 | 10.441 | 14.877 | 71.68 | 84.56 | 83.63 | -811.859 eV | 0.55% | 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.