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) | 6.332 | 15.573 | 13.652 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.322 | 15.191 | 13.874 | 90.00 | 90.00 | 90.00 | -878.900 eV | 0.71% | Download CIF |
| MACE-OFF Best | Pbca (61) | 6.335 | 15.568 | 13.645 | 90.00 | 90.00 | 90.00 | -103712.478 kJ/mol | 0.02% | Download CIF |
| UMA | Pbca (61) | 6.336 | 15.580 | 13.655 | 90.00 | 90.00 | 90.00 | -873.632 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.224 | 15.142 | 14.148 | 90.00 | 90.00 | 90.00 | -878.892 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.363 | 15.649 | 13.489 | 90.00 | 90.00 | 90.00 | -103712.440 kJ/mol | 0.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.108 | 15.722 | 13.818 | 90.00 | 90.00 | 90.00 | -873.402 eV | 0.95% | 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.