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) | 9.215 | 11.741 | 13.721 | 102.67 | 107.05 | 91.74 | - | - | Download CIF |
| MACE | P-1 (2) | 9.263 | 11.687 | 13.258 | 100.87 | 106.38 | 94.31 | -909.520 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 9.093 | 11.650 | 13.268 | 102.63 | 106.50 | 91.52 | -108111.791 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 9.222 | 11.747 | 13.725 | 102.67 | 107.03 | 91.74 | -907.266 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.353 | 11.323 | 13.377 | 100.54 | 105.84 | 93.19 | -909.620 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.216 | 11.317 | 13.252 | 101.66 | 105.87 | 92.84 | -108111.784 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.405 | 11.466 | 13.644 | 101.51 | 106.78 | 92.44 | -907.208 eV | 1.03% | 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.