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) | 3.821 | 9.726 | 22.670 | 92.15 | 93.36 | 100.41 | - | - | Download CIF |
| MACE | P-1 (2) | 3.679 | 9.724 | 21.724 | 92.63 | 90.26 | 99.61 | -553.508 eV | 1.72% | Download CIF |
| MACE-OFF | P-1 (2) | 3.723 | 9.429 | 22.138 | 93.79 | 92.73 | 100.94 | -70233.421 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 3.829 | 9.648 | 22.536 | 91.84 | 93.38 | 100.49 | -551.254 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.742 | 22.052 | 9.648 | 90.00 | 102.49 | 90.00 | -553.319 eV | 33.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.707 | 22.151 | 9.664 | 90.00 | 102.42 | 90.00 | -70233.307 kJ/mol | 33.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.883 | 22.614 | 9.504 | 90.00 | 104.77 | 90.00 | -551.221 eV | 34.25% | 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.