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) | 8.648 | 11.051 | 13.816 | 91.83 | 97.71 | 92.90 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.648 | 11.051 | 13.816 | 91.83 | 97.71 | 92.90 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.278 | 11.136 | 13.683 | 91.77 | 96.40 | 92.72 | -99594.700 kJ/mol | 1.15% | Download CIF |
| UMA | P-1 (2) | 8.627 | 11.261 | 13.902 | 92.40 | 97.84 | 91.84 | -932.547 eV | 0.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.648 | 11.051 | 13.816 | 91.83 | 97.71 | 92.90 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.918 | 11.213 | 13.083 | 81.78 | 83.11 | 83.31 | -99594.439 kJ/mol | 4.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.082 | 11.318 | 13.338 | 82.47 | 81.92 | 84.08 | -932.378 eV | 4.96% | 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.