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) | 10.617 | 10.959 | 11.849 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.560 | 10.654 | 11.797 | 90.00 | 90.00 | 90.00 | -935.586 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 10.317 | 10.854 | 11.673 | 90.00 | 90.00 | 90.00 | -94039.864 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 10.619 | 10.963 | 11.854 | 90.00 | 90.00 | 90.00 | -930.217 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.354 | 10.623 | 12.017 | 90.00 | 90.00 | 90.00 | -935.630 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.172 | 10.573 | 11.914 | 90.00 | 90.00 | 90.00 | -94039.858 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.500 | 10.897 | 11.950 | 90.00 | 90.00 | 90.00 | -930.210 eV | 0.42% | 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.