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) | 7.937 | 10.122 | 12.822 | 112.75 | 101.28 | 91.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.998 | 9.872 | 12.479 | 112.77 | 101.20 | 94.20 | -616.925 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.815 | 10.102 | 12.703 | 112.46 | 101.11 | 92.36 | -80761.766 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 7.949 | 10.149 | 12.856 | 112.74 | 101.29 | 91.86 | -612.577 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.097 | 9.648 | 12.718 | 67.85 | 78.22 | 84.61 | -616.875 eV | 8.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.806 | 9.849 | 12.761 | 67.89 | 80.14 | 87.91 | -80761.761 kJ/mol | 7.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.028 | 9.841 | 12.922 | 69.19 | 81.10 | 89.44 | -612.548 eV | 6.91% | 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.