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) | 8.912 | 9.664 | 16.064 | 98.68 | 97.54 | 105.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.231 | 9.273 | 15.987 | 95.60 | 99.91 | 109.03 | -824.759 eV | 2.22% | Download CIF |
| MACE-OFF | P-1 (2) | 7.934 | 8.287 | 17.726 | 98.87 | 102.05 | 97.05 | -89443.442 kJ/mol | 7.11% | Download CIF |
| UMA | P-1 (2) | 9.389 | 9.601 | 16.239 | 97.16 | 100.97 | 108.60 | -822.261 eV | 1.97% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.282 | 9.488 | 16.092 | 96.68 | 97.25 | 110.46 | -824.748 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 9.078 | 9.755 | 15.524 | 97.90 | 98.72 | 110.59 | -90518.241 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.233 | 10.071 | 16.125 | 97.56 | 99.44 | 109.60 | -822.271 eV | 2.06% | 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.