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) | 4.888 | 9.800 | 18.388 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.949 | 9.713 | 17.036 | 90.00 | 90.00 | 90.00 | -581.764 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 5.075 | 9.805 | 16.645 | 90.00 | 90.00 | 90.00 | -78427.360 kJ/mol | 2.22% | Download CIF |
| UMA Best | P212121 (19) | 4.889 | 9.778 | 18.386 | 90.00 | 90.00 | 90.00 | -578.713 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.089 | 9.656 | 16.726 | 90.00 | 90.00 | 90.00 | -581.746 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.080 | 9.797 | 16.705 | 90.00 | 90.00 | 90.00 | -78427.355 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.835 | 9.596 | 19.477 | 90.00 | 90.00 | 90.00 | -578.470 eV | 1.51% | 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.