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) | 5.785 | 14.782 | 14.359 | 90.00 | 104.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.788 | 14.661 | 14.123 | 90.00 | 103.51 | 90.00 | -814.246 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 5.688 | 14.560 | 14.391 | 90.00 | 104.61 | 90.00 | -93518.525 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 5.787 | 14.785 | 14.368 | 90.00 | 104.86 | 90.00 | -810.667 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.802 | 14.556 | 14.123 | 90.00 | 102.47 | 90.00 | -814.256 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.625 | 14.648 | 14.482 | 90.00 | 105.38 | 90.00 | -93518.512 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.675 | 15.070 | 14.436 | 90.00 | 106.80 | 90.00 | -810.661 eV | 0.91% | 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.