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) | 6.026 | 10.367 | 13.626 | 92.90 | 97.17 | 94.67 | - | - | Download CIF |
| MACE | P-1 (2) | 5.806 | 10.076 | 13.422 | 94.45 | 96.10 | 93.18 | -559.818 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 5.931 | 9.967 | 13.088 | 94.06 | 95.15 | 93.57 | -66189.816 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 6.029 | 10.374 | 13.637 | 92.93 | 97.14 | 94.58 | -558.005 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.647 | 9.862 | 14.041 | 96.71 | 96.05 | 90.94 | -559.881 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.866 | 9.934 | 13.233 | 95.49 | 94.33 | 93.43 | -66189.792 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.921 | 10.353 | 13.532 | 97.07 | 93.70 | 93.62 | -557.990 eV | 1.23% | 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.