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) | 9.221 | 9.937 | 15.686 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.221 | 9.937 | 15.686 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 9.167 | 9.859 | 15.375 | 90.00 | 90.00 | 90.00 | -194842.431 kJ/mol | 0.56% | Download CIF |
| UMA | Pbca (61) | 9.500 | 10.151 | 15.791 | 90.00 | 90.00 | 90.00 | -890.380 eV | 0.98% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.989 | 9.992 | 13.609 | 90.00 | 90.00 | 90.00 | -891.144 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.164 | 9.832 | 15.383 | 90.00 | 90.00 | 90.00 | -194842.430 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.505 | 10.136 | 15.969 | 90.00 | 90.00 | 90.00 | -890.164 eV | 1.15% | 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.