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) | 7.788 | 11.166 | 11.290 | 108.56 | 108.36 | 97.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.384 | 11.169 | 11.253 | 110.08 | 105.54 | 97.70 | -563.126 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 7.539 | 11.101 | 11.128 | 108.40 | 98.66 | 108.10 | -69571.794 kJ/mol | 2.76% | Download CIF |
| UMA Best | P-1 (2) | 7.790 | 11.172 | 11.295 | 108.58 | 108.32 | 97.60 | -561.086 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.188 | 11.198 | 11.456 | 110.71 | 97.86 | 105.03 | -563.133 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.349 | 11.217 | 11.375 | 109.70 | 98.19 | 108.36 | -69571.796 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.366 | 11.321 | 11.753 | 110.86 | 97.69 | 106.89 | -561.015 eV | 3.88% | 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.