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) | 10.331 | 12.534 | 14.695 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.092 | 12.251 | 12.679 | 90.00 | 90.00 | 90.00 | -1141.287 eV | 5.50% | Download CIF |
| MACE-OFF | Pbca (61) | 9.855 | 11.929 | 15.182 | 90.00 | 90.00 | 90.00 | -219876.875 kJ/mol | 2.13% | Download CIF |
| UMA Best | Pbca (61) | 10.442 | 12.652 | 14.898 | 90.00 | 90.00 | 90.00 | -1135.662 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.094 | 12.249 | 12.680 | 90.00 | 90.00 | 90.00 | -1141.287 eV | 5.51% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.830 | 11.952 | 15.184 | 90.00 | 90.00 | 90.00 | -219876.874 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.066 | 12.892 | 15.320 | 90.00 | 90.00 | 90.00 | -1135.306 eV | 1.61% | 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.