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) | 8.015 | 11.896 | 12.341 | 77.62 | 81.66 | 71.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.839 | 11.446 | 12.250 | 78.52 | 81.89 | 72.37 | -768.854 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 7.923 | 11.718 | 12.107 | 76.87 | 81.34 | 70.55 | -81327.857 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 8.020 | 11.902 | 12.347 | 77.62 | 81.65 | 71.09 | -763.059 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.834 | 11.368 | 12.307 | 78.82 | 81.87 | 72.42 | -768.856 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.004 | 11.704 | 12.031 | 97.21 | 98.60 | 109.83 | -81327.831 kJ/mol | 7.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.158 | 11.877 | 12.171 | 77.39 | 81.79 | 70.43 | -763.034 eV | 0.65% | 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.