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) | 13.462 | 13.567 | 18.125 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.147 | 17.700 | 13.159 | 90.00 | 90.00 | 90.00 | -2243.048 eV | 10.03% | Download CIF |
| MACE-OFF | Pbca (61) | 13.196 | 17.545 | 13.279 | 90.00 | 90.00 | 90.00 | -249806.819 kJ/mol | 9.67% | Download CIF |
| UMA | Pbca (61) | 13.460 | 18.041 | 13.478 | 90.00 | 90.00 | 90.00 | -2222.695 eV | 9.77% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.979 | 17.479 | 13.196 | 90.00 | 90.00 | 90.00 | -2243.225 eV | 9.94% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 13.161 | 17.509 | 13.372 | 90.00 | 90.00 | 90.00 | -249806.800 kJ/mol | 9.59% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.270 | 17.967 | 13.598 | 90.00 | 90.00 | 90.00 | -2222.499 eV | 9.81% | 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.