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) | 9.828 | 10.297 | 11.607 | 67.71 | 67.29 | 70.56 | - | - | Download CIF |
| MACE | P-1 (2) | 9.992 | 10.154 | 11.424 | 67.54 | 67.21 | 70.42 | -627.963 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 9.577 | 10.185 | 11.458 | 68.27 | 67.61 | 70.55 | -80824.574 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 9.830 | 10.300 | 11.607 | 67.73 | 67.30 | 70.55 | -625.977 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.124 | 10.135 | 11.413 | 66.96 | 67.02 | 69.82 | -627.965 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.703 | 9.992 | 11.311 | 68.59 | 69.01 | 69.43 | -80824.663 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.842 | 10.292 | 11.588 | 67.73 | 67.35 | 70.45 | -625.960 eV | 0.08% | 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.