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) | 9.788 | 15.094 | 32.586 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.838 | 14.728 | 32.134 | 90.00 | 90.00 | 90.00 | -3237.789 eV | 0.72% | Download CIF |
| MACE-OFF | Pbca (61) | 9.857 | 14.433 | 32.002 | 90.00 | 90.00 | 90.00 | -379792.504 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pbca (61) | 9.795 | 14.975 | 32.383 | 90.00 | 90.00 | 90.00 | -3226.720 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.866 | 15.283 | 31.199 | 90.00 | 90.00 | 90.00 | -3236.475 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.897 | 14.882 | 30.923 | 90.00 | 90.00 | 90.00 | -379792.864 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.935 | 15.149 | 31.392 | 90.00 | 90.00 | 90.00 | -3226.086 eV | 0.92% | 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.