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) | 8.712 | 9.422 | 12.348 | 68.00 | 70.79 | 71.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.617 | 9.349 | 12.360 | 111.69 | 95.19 | 108.86 | -534.187 eV | 10.11% | Download CIF |
| MACE-OFF | P-1 (2) | 8.230 | 9.531 | 11.953 | 68.79 | 72.12 | 72.63 | -66063.584 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 8.713 | 9.415 | 12.338 | 67.93 | 70.79 | 71.15 | -531.730 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.595 | 9.165 | 12.065 | 109.76 | 97.17 | 107.34 | -534.245 eV | 10.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.354 | 9.510 | 11.958 | 67.13 | 70.66 | 74.25 | -66063.575 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.138 | 9.241 | 12.019 | 98.37 | 110.50 | 109.67 | -531.692 eV | 11.62% | 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.