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) | 8.636 | 23.687 | 16.787 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.507 | 22.819 | 16.359 | 90.00 | 90.00 | 90.00 | -2271.269 eV | 1.28% | Download CIF |
| MACE-OFF | Pbca (61) | 7.746 | 22.705 | 15.714 | 90.00 | 90.00 | 90.00 | -250559.271 kJ/mol | 3.47% | Download CIF |
| UMA Best | Pbca (61) | 8.488 | 23.726 | 16.750 | 90.00 | 90.00 | 90.00 | -2263.787 eV | 0.35% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.222 | 21.249 | 15.689 | 90.00 | 90.00 | 90.00 | -2271.785 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.607 | 22.746 | 15.981 | 90.00 | 90.00 | 90.00 | -253231.810 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.748 | 23.560 | 16.552 | 90.00 | 90.00 | 90.00 | -2263.272 eV | 0.54% | 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.