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) | 8.399 | 12.574 | 15.376 | 66.97 | 76.56 | 77.83 | - | - | Download CIF |
| MACE | P-1 (2) | 8.177 | 12.543 | 15.381 | 66.71 | 76.67 | 79.87 | -970.263 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 8.339 | 12.353 | 15.076 | 66.80 | 76.45 | 78.14 | -124251.745 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 8.408 | 12.594 | 15.399 | 66.97 | 76.57 | 77.89 | -964.477 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.077 | 12.337 | 15.311 | 73.83 | 75.29 | 75.45 | -970.078 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.249 | 12.208 | 15.224 | 71.91 | 76.08 | 77.68 | -124251.648 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.334 | 12.436 | 15.903 | 72.12 | 75.15 | 75.04 | -964.312 eV | 1.75% | 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.