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 | P-1 (2) | 7.041 | 9.636 | 11.196 | 84.91 | 89.18 | 81.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.976 | 9.649 | 11.157 | 85.57 | 88.15 | 80.50 | -504.832 eV | 0.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.006 | 9.593 | 11.120 | 84.91 | 89.27 | 80.71 | -57868.268 kJ/mol | 0.31% | Download CIF |
| UMA Best | P-1 (2) | 7.046 | 9.640 | 11.209 | 84.87 | 89.09 | 81.01 | -503.906 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.887 | 9.710 | 11.183 | 87.21 | 87.32 | 79.35 | -504.853 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.916 | 9.552 | 11.094 | 83.70 | 89.35 | 78.08 | -57868.279 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.011 | 9.685 | 11.369 | 83.77 | 88.47 | 80.02 | -503.866 eV | 0.68% | 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.