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) | 5.975 | 11.988 | 18.227 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.754 | 12.122 | 18.435 | 90.00 | 90.00 | 90.00 | -933.386 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 5.929 | 11.904 | 17.873 | 90.00 | 90.00 | 90.00 | -103837.843 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 5.984 | 12.087 | 18.361 | 90.00 | 90.00 | 90.00 | -930.987 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.806 | 12.012 | 18.523 | 90.00 | 90.00 | 90.00 | -933.348 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.942 | 11.757 | 18.100 | 90.00 | 90.00 | 90.00 | -103837.846 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.951 | 12.025 | 18.492 | 90.00 | 90.00 | 90.00 | -930.884 eV | 0.36% | 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.