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) | 7.854 | 8.844 | 23.225 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.832 | 8.877 | 24.073 | 90.00 | 90.00 | 90.00 | -1023.908 eV | 2.84% | Download CIF |
| MACE-OFF | Pbca (61) | 7.769 | 8.512 | 22.648 | 90.00 | 90.00 | 90.00 | -132153.208 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pbca (61) | 7.859 | 8.845 | 23.234 | 90.00 | 90.00 | 90.00 | -1018.826 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.814 | 8.893 | 23.983 | 90.00 | 90.00 | 90.00 | -1023.929 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.856 | 8.442 | 25.500 | 90.00 | 90.00 | 90.00 | -132153.658 kJ/mol | 4.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.560 | 8.858 | 24.133 | 90.00 | 90.00 | 90.00 | -1018.807 eV | 1.30% | 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.