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) | 8.929 | 9.077 | 17.145 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.019 | 9.180 | 16.682 | 90.00 | 90.00 | 90.00 | -981.395 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 8.713 | 8.830 | 16.718 | 90.00 | 90.00 | 90.00 | -102216.929 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 8.933 | 9.082 | 17.147 | 90.00 | 90.00 | 90.00 | -976.038 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.905 | 9.383 | 16.399 | 90.00 | 90.00 | 90.00 | -981.247 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.742 | 9.142 | 16.611 | 90.00 | 90.00 | 90.00 | -102216.719 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.968 | 9.406 | 16.980 | 90.00 | 90.00 | 90.00 | -975.845 eV | 0.84% | 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.