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) | 6.147 | 11.630 | 17.569 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.390 | 11.461 | 17.114 | 90.00 | 90.00 | 90.00 | -778.953 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 5.648 | 9.963 | 19.634 | 90.00 | 90.00 | 90.00 | -84526.797 kJ/mol | 5.70% | Download CIF |
| UMA | P212121 (19) | 6.053 | 11.872 | 17.364 | 90.00 | 90.00 | 90.00 | -777.822 eV | 0.80% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.596 | 11.597 | 15.439 | 90.00 | 90.00 | 90.00 | -780.152 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.271 | 11.749 | 15.797 | 90.00 | 90.00 | 90.00 | -85317.793 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.342 | 11.655 | 17.552 | 90.00 | 90.00 | 90.00 | -777.197 eV | 0.58% | 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.