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) | 13.806 | 20.663 | 22.915 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.344 | 20.494 | 22.802 | 90.00 | 90.00 | 90.00 | -4223.894 eV | 0.78% | Download CIF |
| MACE-OFF | Pbca (61) | 13.527 | 20.233 | 22.609 | 90.00 | 90.00 | 90.00 | -436955.951 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 13.807 | 20.665 | 22.916 | 90.00 | 90.00 | 90.00 | -4212.219 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.669 | 20.832 | 22.989 | 90.00 | 90.00 | 90.00 | -4224.869 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.020 | 20.740 | 22.885 | 90.00 | 90.00 | 90.00 | -436955.603 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.270 | 20.979 | 23.222 | 90.00 | 90.00 | 90.00 | -4211.753 eV | 1.12% | 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.