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) | 10.637 | 11.219 | 11.993 | 82.66 | 68.94 | 89.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.910 | 11.239 | 11.910 | 98.59 | 109.06 | 91.66 | -888.258 eV | 6.71% | Download CIF |
| MACE-OFF | P-1 (2) | 10.411 | 11.123 | 11.793 | 82.31 | 69.85 | 88.78 | -101719.398 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 10.499 | 11.158 | 11.880 | 82.45 | 69.26 | 89.33 | -884.244 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.892 | 11.233 | 11.912 | 98.37 | 108.77 | 91.53 | -888.265 eV | 6.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.104 | 11.014 | 11.870 | 82.17 | 70.23 | 88.91 | -101719.492 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.307 | 11.203 | 12.011 | 81.79 | 70.22 | 89.73 | -884.115 eV | 0.82% | 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.