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) | 8.306 | 9.656 | 9.679 | 87.87 | 74.89 | 78.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.437 | 9.393 | 9.822 | 90.49 | 99.78 | 108.23 | -468.385 eV | 7.73% | Download CIF |
| MACE-OFF | P-1 (2) | 8.214 | 8.918 | 9.373 | 85.10 | 80.97 | 74.89 | -54014.469 kJ/mol | 3.15% | Download CIF |
| UMA | P-1 (2) | 8.269 | 9.545 | 9.677 | 87.88 | 79.51 | 73.98 | -466.233 eV | 1.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.384 | 9.498 | 9.829 | 91.50 | 100.15 | 107.83 | -468.387 eV | 7.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.920 | 9.462 | 9.575 | 89.53 | 77.22 | 75.07 | -54014.270 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.224 | 9.629 | 9.641 | 87.79 | 74.79 | 78.64 | -466.168 eV | 0.29% | 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.