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 | Pbca (61) | 11.212 | 30.263 | 11.489 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.105 | 28.847 | 11.869 | 90.00 | 90.00 | 90.00 | -2567.723 eV | 1.49% | Download CIF |
| MACE-OFF | Pbca (61) | 11.067 | 29.137 | 11.446 | 90.00 | 90.00 | 90.00 | -250452.500 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pbca (61) | 11.202 | 30.119 | 11.476 | 90.00 | 90.00 | 90.00 | -2559.904 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.986 | 27.384 | 12.549 | 90.00 | 90.00 | 90.00 | -2567.559 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.981 | 27.361 | 12.115 | 90.00 | 90.00 | 90.00 | -250452.551 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.075 | 28.218 | 12.310 | 90.00 | 90.00 | 90.00 | -2559.483 eV | 2.52% | 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.