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) | 5.783 | 7.424 | 9.396 | 108.27 | 102.61 | 97.03 | - | - | Download CIF |
| MACE | P-1 (2) | 5.748 | 7.749 | 8.705 | 110.47 | 100.45 | 94.73 | -243.599 eV | 2.67% | Download CIF |
| MACE-OFF Best | P-1 (2) | 5.708 | 7.518 | 9.406 | 108.01 | 102.09 | 97.42 | -30949.570 kJ/mol | 0.55% | Download CIF |
| UMA | P-1 (2) | 5.830 | 7.589 | 9.544 | 108.36 | 102.50 | 97.71 | -242.668 eV | 0.85% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.651 | 7.837 | 8.827 | 109.71 | 102.50 | 94.57 | -243.558 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.809 | 7.304 | 9.670 | 109.91 | 99.08 | 99.33 | -30949.542 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.892 | 7.370 | 9.869 | 110.65 | 98.85 | 100.91 | -242.646 eV | 2.20% | 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.