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) | 14.403 | 21.181 | 16.028 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 14.939 | 20.221 | 15.761 | 90.00 | 90.00 | 90.00 | -3380.102 eV | 1.65% | Download CIF |
| MACE-OFF | Pbca (61) | 14.253 | 20.716 | 15.981 | 90.00 | 90.00 | 90.00 | -378903.322 kJ/mol | 0.59% | Download CIF |
| UMA | Pbca (61) | 14.411 | 20.928 | 16.050 | 90.00 | 90.00 | 90.00 | -3371.898 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 14.353 | 20.173 | 15.837 | 90.00 | 90.00 | 90.00 | -3380.031 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.141 | 20.647 | 15.882 | 90.00 | 90.00 | 90.00 | -378903.465 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 14.359 | 21.022 | 15.981 | 90.00 | 90.00 | 90.00 | -3371.437 eV | 0.23% | 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.