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) | 5.805 | 7.701 | 27.436 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.726 | 7.414 | 27.577 | 90.00 | 90.00 | 90.00 | -829.963 eV | 0.94% | Download CIF |
| MACE-OFF | P212121 (19) | 5.698 | 7.324 | 26.940 | 90.00 | 90.00 | 90.00 | -81420.840 kJ/mol | 1.43% | Download CIF |
| UMA | P212121 (19) | 5.738 | 7.595 | 27.283 | 90.00 | 90.00 | 90.00 | -830.055 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.766 | 7.362 | 27.641 | 90.00 | 90.00 | 90.00 | -829.738 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.757 | 7.255 | 27.292 | 90.00 | 90.00 | 90.00 | -81420.672 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.819 | 7.512 | 27.477 | 90.00 | 90.00 | 90.00 | -829.857 eV | 0.47% | 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.