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) | 8.676 | 11.827 | 11.976 | 102.86 | 109.82 | 110.68 | - | - | Download CIF |
| MACE | P-1 (2) | 8.631 | 11.509 | 11.688 | 101.77 | 110.97 | 110.86 | -679.673 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.454 | 11.555 | 11.573 | 63.05 | 71.40 | 69.31 | -69723.724 kJ/mol | 12.45% | Download CIF |
| UMA Best | P-1 (2) | 8.637 | 11.761 | 11.883 | 102.50 | 109.92 | 110.80 | -676.451 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.675 | 11.477 | 11.793 | 118.42 | 91.90 | 110.57 | -679.555 eV | 3.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.553 | 11.544 | 11.815 | 104.21 | 111.19 | 109.60 | -69723.644 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.676 | 11.776 | 11.917 | 104.07 | 110.94 | 110.02 | -676.348 eV | 0.43% | 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.