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) | 9.919 | 16.766 | 25.021 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.847 | 15.586 | 26.400 | 90.00 | 90.00 | 90.00 | -2767.712 eV | 2.21% | Download CIF |
| MACE-OFF | Pbca (61) | 9.813 | 16.659 | 24.508 | 90.00 | 90.00 | 90.00 | -315980.129 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pbca (61) | 9.874 | 16.703 | 24.856 | 90.00 | 90.00 | 90.00 | -2754.894 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.456 | 15.669 | 25.028 | 90.00 | 90.00 | 90.00 | -2766.526 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.698 | 16.479 | 23.997 | 90.00 | 90.00 | 90.00 | -315980.457 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.930 | 16.606 | 24.664 | 90.00 | 90.00 | 90.00 | -2754.418 eV | 0.41% | 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.