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) | 6.650 | 10.901 | 11.258 | 63.46 | 83.08 | 79.98 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.653 | 10.908 | 11.226 | 63.03 | 83.19 | 79.99 | -489.120 eV | 0.11% | Download CIF |
| MACE-OFF | P-1 (2) | 6.607 | 10.634 | 11.064 | 63.77 | 83.40 | 81.17 | -54067.543 kJ/mol | 0.97% | Download CIF |
| UMA | P-1 (2) | 6.668 | 10.933 | 11.292 | 63.46 | 83.09 | 80.01 | -488.932 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.539 | 11.061 | 11.134 | 63.72 | 80.36 | 84.47 | -489.053 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.578 | 10.769 | 10.853 | 65.12 | 84.50 | 80.89 | -54067.524 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.651 | 11.087 | 11.108 | 64.33 | 79.84 | 84.19 | -488.898 eV | 1.28% | 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.