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) | 19.461 | 21.074 | 21.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 19.153 | 20.884 | 21.020 | 90.00 | 90.00 | 90.00 | -5603.618 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 19.061 | 21.060 | 21.177 | 90.00 | 90.00 | 90.00 | -616360.553 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 19.311 | 21.075 | 21.370 | 90.00 | 90.00 | 90.00 | -5576.187 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 18.960 | 20.772 | 20.791 | 90.00 | 90.00 | 90.00 | -5605.270 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 18.848 | 20.879 | 21.035 | 90.00 | 90.00 | 90.00 | -616361.079 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 19.257 | 21.046 | 21.322 | 90.00 | 90.00 | 90.00 | -5576.447 eV | 0.23% | 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.