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) | 6.303 | 6.863 | 10.625 | 72.88 | 87.97 | 77.54 | - | - | Download CIF |
| MACE | P-1 (2) | 6.068 | 7.076 | 10.476 | 71.66 | 83.18 | 76.00 | -286.519 eV | 2.07% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.284 | 6.871 | 10.613 | 72.88 | 87.83 | 77.31 | -45780.766 kJ/mol | 0.12% | Download CIF |
| UMA | P-1 (2) | 6.318 | 6.875 | 10.724 | 72.76 | 87.81 | 77.26 | -284.532 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.373 | 6.837 | 10.362 | 73.15 | 88.86 | 76.11 | -286.297 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.422 | 6.752 | 10.254 | 103.89 | 92.08 | 102.73 | -45780.796 kJ/mol | 6.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.385 | 6.890 | 10.724 | 104.97 | 90.18 | 102.32 | -284.389 eV | 5.91% | 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.