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) | 10.026 | 20.452 | 10.111 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.912 | 9.547 | 25.855 | 90.00 | 90.00 | 90.00 | -1415.672 eV | 38.35% | Download CIF |
| MACE-OFF | Pbca (61) | 8.271 | 21.065 | 8.918 | 90.00 | 90.00 | 90.00 | -155297.159 kJ/mol | 5.38% | Download CIF |
| UMA | Pbca (61) | 9.362 | 22.686 | 9.777 | 90.00 | 90.00 | 90.00 | -1407.655 eV | 3.47% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.085 | 23.774 | 9.667 | 90.00 | 90.00 | 90.00 | -1413.938 eV | 5.00% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 9.369 | 21.275 | 9.919 | 90.00 | 90.00 | 90.00 | -156724.562 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.187 | 23.024 | 9.842 | 90.00 | 90.00 | 90.00 | -1407.900 eV | 3.93% | 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.