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 | P21/c (14) | 21.466 | 7.762 | 14.481 | 90.00 | 107.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.839 | 7.567 | 14.153 | 90.00 | 108.64 | 90.00 | -1444.500 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 20.886 | 7.451 | 14.066 | 90.00 | 105.84 | 90.00 | -152383.782 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 21.337 | 7.757 | 14.533 | 90.00 | 107.22 | 90.00 | -1440.046 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.291 | 7.291 | 14.296 | 90.00 | 109.39 | 90.00 | -1444.565 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.436 | 7.198 | 14.585 | 90.00 | 109.39 | 90.00 | -152383.640 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.031 | 7.328 | 14.821 | 90.00 | 108.77 | 90.00 | -1439.608 eV | 1.91% | 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.