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) | 7.664 | 12.363 | 12.781 | 109.04 | 100.34 | 91.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.730 | 12.230 | 12.669 | 110.45 | 99.60 | 90.63 | -769.485 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.548 | 12.327 | 12.466 | 109.77 | 101.01 | 91.66 | -88892.229 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 7.669 | 12.373 | 12.797 | 109.08 | 100.34 | 91.29 | -768.202 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.632 | 12.253 | 12.714 | 69.53 | 89.93 | 82.64 | -769.518 eV | 5.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.461 | 12.455 | 12.472 | 110.00 | 97.08 | 94.94 | -88892.135 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.578 | 12.686 | 12.715 | 108.90 | 97.71 | 92.66 | -768.085 eV | 1.09% | 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.