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) | 6.503 | 12.181 | 13.918 | 66.72 | 82.58 | 76.52 | - | - | Download CIF |
| MACE | P-1 (2) | 6.302 | 11.938 | 13.584 | 66.53 | 83.66 | 76.39 | -667.725 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 6.305 | 11.948 | 13.599 | 67.95 | 82.92 | 76.49 | -73972.071 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 6.489 | 12.173 | 13.901 | 66.78 | 82.57 | 76.57 | -663.216 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.339 | 11.479 | 13.629 | 67.50 | 82.87 | 77.80 | -667.554 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.463 | 11.455 | 13.532 | 69.03 | 83.55 | 78.19 | -73972.035 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.538 | 11.677 | 13.756 | 68.18 | 83.06 | 78.25 | -663.175 eV | 1.31% | 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.