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 | Iba2 (45) | 16.936 | 18.862 | 16.694 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Iba2 (45) | 16.146 | 18.046 | 15.655 | 90.00 | 90.00 | 90.00 | -1756.121 eV | 2.54% | Download CIF |
| MACE-OFF | Iba2 (45) | 16.464 | 18.146 | 16.132 | 90.00 | 90.00 | 90.00 | -147274.076 kJ/mol | 1.66% | Download CIF |
| UMA Best | Iba2 (45) | 16.666 | 18.875 | 16.560 | 90.00 | 90.00 | 90.00 | -1746.281 eV | 0.41% | Download CIF |
| GAFF+MACE | Iba2 (45) | 11.202 | 14.176 | 17.834 | 90.00 | 90.00 | 90.00 | -1759.679 eV | 10.92% | Download CIF |
| GAFF+MACE-OFF | Iba2 (45) | 13.091 | 18.230 | 11.305 | 90.00 | 90.00 | 90.00 | -147276.843 kJ/mol | 9.72% | Download CIF |
| GAFF+UMA | Iba2 (45) | 16.253 | 18.642 | 16.462 | 90.00 | 90.00 | 90.00 | -1746.276 eV | 1.10% | 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.