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) | 7.660 | 9.951 | 12.812 | 100.57 | 101.60 | 100.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.679 | 9.948 | 12.645 | 99.88 | 101.10 | 100.82 | -643.900 eV | 0.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.537 | 9.554 | 12.632 | 100.32 | 101.79 | 101.19 | -64710.363 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 7.664 | 9.957 | 12.822 | 100.56 | 101.62 | 100.74 | -642.563 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.699 | 9.854 | 12.616 | 98.57 | 101.07 | 100.70 | -643.870 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.523 | 9.592 | 12.752 | 100.88 | 102.01 | 99.94 | -64710.300 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.648 | 9.943 | 12.847 | 100.78 | 101.61 | 99.79 | -642.519 eV | 0.19% | 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.