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) | 5.970 | 11.318 | 16.878 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.421 | 11.274 | 16.735 | 90.00 | 90.00 | 90.00 | -697.888 eV | 1.46% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.977 | 11.306 | 16.900 | 90.00 | 90.00 | 90.00 | -108896.989 kJ/mol | 0.06% | Download CIF |
| UMA | P212121 (19) | 6.075 | 11.519 | 17.185 | 90.00 | 90.00 | 90.00 | -691.369 eV | 0.89% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.718 | 11.328 | 16.596 | 90.00 | 90.00 | 90.00 | -697.066 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.694 | 10.436 | 16.485 | 90.00 | 90.00 | 90.00 | -108896.865 kJ/mol | 3.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.664 | 10.912 | 16.927 | 90.00 | 90.00 | 90.00 | -690.904 eV | 2.58% | 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.