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) | 9.543 | 11.093 | 29.672 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.805 | 11.108 | 29.477 | 90.00 | 90.00 | 90.00 | -2116.761 eV | 0.59% | Download CIF |
| MACE-OFF | Pbca (61) | 9.633 | 10.835 | 29.241 | 90.00 | 90.00 | 90.00 | -256208.836 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 9.551 | 11.106 | 29.707 | 90.00 | 90.00 | 90.00 | -2115.463 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.814 | 29.853 | 10.214 | 90.00 | 90.00 | 90.00 | -2118.989 eV | 39.59% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.676 | 10.423 | 29.620 | 90.00 | 90.00 | 90.00 | -256208.980 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.685 | 11.252 | 29.120 | 90.00 | 90.00 | 90.00 | -2115.226 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.