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) | 7.675 | 12.840 | 14.659 | 90.00 | 120.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.526 | 13.123 | 14.735 | 90.00 | 118.73 | 90.00 | -883.618 eV | 0.93% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.707 | 12.776 | 14.560 | 90.00 | 120.56 | 90.00 | -109046.626 kJ/mol | 0.28% | Download CIF |
| UMA | P21/c (14) | 7.724 | 12.932 | 14.807 | 90.00 | 120.71 | 90.00 | -882.635 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.543 | 12.933 | 14.712 | 90.00 | 118.09 | 90.00 | -883.618 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.785 | 12.582 | 14.761 | 90.00 | 121.26 | 90.00 | -109046.613 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.868 | 12.569 | 15.018 | 90.00 | 119.84 | 90.00 | -882.491 eV | 1.23% | 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.