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 | P212121 (19) | 9.371 | 10.180 | 14.908 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.223 | 9.748 | 15.861 | 90.00 | 90.00 | 90.00 | -949.363 eV | 2.04% | Download CIF |
| MACE-OFF | P212121 (19) | 9.328 | 9.761 | 14.616 | 90.00 | 90.00 | 90.00 | -103570.151 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 9.373 | 10.184 | 14.917 | 90.00 | 90.00 | 90.00 | -946.422 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.192 | 10.099 | 14.898 | 90.00 | 90.00 | 90.00 | -948.033 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.305 | 9.947 | 14.605 | 90.00 | 90.00 | 90.00 | -103570.080 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.355 | 10.220 | 14.868 | 90.00 | 90.00 | 90.00 | -946.331 eV | 0.14% | 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.