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) | 7.705 | 11.147 | 37.350 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.512 | 10.763 | 34.387 | 90.00 | 90.00 | 90.00 | -2058.335 eV | 2.31% | Download CIF |
| MACE-OFF | P212121 (19) | 7.460 | 10.977 | 36.810 | 90.00 | 90.00 | 90.00 | -241464.980 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 7.672 | 11.168 | 37.359 | 90.00 | 90.00 | 90.00 | -2051.827 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.522 | 10.731 | 34.229 | 90.00 | 90.00 | 90.00 | -2058.375 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.506 | 10.850 | 35.919 | 90.00 | 90.00 | 90.00 | -241465.238 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.653 | 11.048 | 36.609 | 90.00 | 90.00 | 90.00 | -2052.155 eV | 0.59% | 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.