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) | 7.307 | 13.714 | 21.049 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.410 | 12.881 | 20.787 | 90.00 | 90.00 | 90.00 | -1420.690 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 6.922 | 13.456 | 20.822 | 90.00 | 90.00 | 90.00 | -161302.568 kJ/mol | 1.37% | Download CIF |
| UMA Best | Pbca (61) | 7.307 | 13.718 | 21.057 | 90.00 | 90.00 | 90.00 | -1416.660 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.400 | 12.889 | 20.779 | 90.00 | 90.00 | 90.00 | -1420.636 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.905 | 13.463 | 20.821 | 90.00 | 90.00 | 90.00 | -161302.558 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.172 | 13.625 | 21.010 | 90.00 | 90.00 | 90.00 | -1416.634 eV | 0.45% | 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.