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 | C2/c (15) | 14.737 | 18.718 | 12.189 | 90.00 | 125.82 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 14.586 | 18.697 | 11.972 | 90.00 | 125.62 | 90.00 | -1765.846 eV | 0.50% | Download CIF |
| MACE-OFF | C2/c (15) | 14.081 | 18.349 | 11.683 | 90.00 | 124.04 | 90.00 | -221897.770 kJ/mol | 1.93% | Download CIF |
| UMA | C2/c (15) | 14.692 | 18.797 | 11.973 | 90.00 | 124.61 | 90.00 | -1762.502 eV | 0.53% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.503 | 18.737 | 11.778 | 90.00 | 124.48 | 90.00 | -1765.878 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.082 | 18.388 | 11.699 | 90.00 | 123.87 | 90.00 | -221897.741 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.722 | 18.704 | 11.908 | 90.00 | 124.83 | 90.00 | -1762.247 eV | 0.51% | 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.