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) | 7.691 | 8.805 | 12.573 | 71.73 | 89.16 | 78.98 | - | - | Download CIF |
| MACE | P-1 (2) | 7.512 | 8.794 | 12.486 | 72.82 | 89.17 | 79.49 | -523.801 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 7.631 | 8.775 | 12.589 | 71.49 | 89.31 | 79.02 | -76423.622 kJ/mol | 0.25% | Download CIF |
| UMA Best | P-1 (2) | 7.714 | 8.830 | 12.618 | 71.80 | 89.26 | 79.01 | -522.338 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.616 | 8.772 | 12.363 | 73.78 | 89.44 | 79.24 | -523.753 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.545 | 8.738 | 12.639 | 108.61 | 90.44 | 100.63 | -76423.615 kJ/mol | 6.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.810 | 8.791 | 12.489 | 106.83 | 90.39 | 101.05 | -522.327 eV | 5.81% | 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.