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) | 13.015 | 13.178 | 16.862 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.557 | 12.599 | 16.575 | 90.00 | 90.00 | 90.00 | -1912.735 eV | 1.60% | Download CIF |
| MACE-OFF | Pbca (61) | 12.715 | 12.963 | 16.048 | 90.00 | 90.00 | 90.00 | -199048.447 kJ/mol | 1.46% | Download CIF |
| UMA | Pbca (61) | 12.823 | 13.324 | 16.477 | 90.00 | 90.00 | 90.00 | -1907.641 eV | 0.81% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.549 | 12.587 | 16.593 | 90.00 | 90.00 | 90.00 | -1912.738 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.723 | 13.036 | 15.974 | 90.00 | 90.00 | 90.00 | -199048.439 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 12.839 | 13.206 | 16.468 | 90.00 | 90.00 | 90.00 | -1907.520 eV | 0.65% | 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.