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) | 9.749 | 16.450 | 12.781 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.838 | 16.590 | 13.004 | 90.00 | 90.00 | 90.00 | -1302.700 eV | 0.58% | Download CIF |
| MACE-OFF | Pbca (61) | 9.843 | 15.785 | 13.039 | 90.00 | 90.00 | 90.00 | -247498.330 kJ/mol | 1.17% | Download CIF |
| UMA | Pbca (61) | 9.869 | 16.661 | 12.967 | 90.00 | 90.00 | 90.00 | -1302.778 eV | 0.66% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.856 | 16.959 | 12.912 | 90.00 | 90.00 | 90.00 | -1302.704 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.857 | 15.786 | 13.041 | 90.00 | 90.00 | 90.00 | -247498.346 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.867 | 16.802 | 12.968 | 90.00 | 90.00 | 90.00 | -1302.781 eV | 0.80% | 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.