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) | 7.718 | 13.204 | 28.544 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.722 | 13.213 | 28.584 | 90.00 | 90.00 | 90.00 | -2024.272 eV | 0.04% | Download CIF |
| MACE-OFF | P212121 (19) | 7.596 | 12.983 | 28.025 | 90.00 | 90.00 | 90.00 | -204526.019 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 7.720 | 13.207 | 28.554 | 90.00 | 90.00 | 90.00 | -2019.013 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.803 | 13.359 | 28.483 | 90.00 | 90.00 | 90.00 | -2024.015 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.623 | 13.233 | 28.096 | 90.00 | 90.00 | 90.00 | -204525.707 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.782 | 13.304 | 28.358 | 90.00 | 90.00 | 90.00 | -2018.797 eV | 0.37% | 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.