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) | 6.446 | 9.810 | 21.821 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.326 | 9.762 | 21.825 | 90.00 | 90.00 | 90.00 | -936.271 eV | 0.39% | Download CIF |
| MACE-OFF | P212121 (19) | 6.347 | 9.684 | 21.459 | 90.00 | 90.00 | 90.00 | -119689.526 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 6.415 | 9.810 | 21.796 | 90.00 | 90.00 | 90.00 | -935.168 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.677 | 10.082 | 23.542 | 90.00 | 90.00 | 90.00 | -935.879 eV | 3.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.314 | 9.561 | 21.457 | 90.00 | 90.00 | 90.00 | -119689.366 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.362 | 9.725 | 22.012 | 90.00 | 90.00 | 90.00 | -934.648 eV | 0.51% | 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.