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) | 11.670 | 11.467 | 8.494 | 90.00 | 106.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.670 | 11.182 | 8.514 | 90.00 | 110.01 | 90.00 | -736.523 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 11.530 | 11.393 | 8.122 | 90.00 | 104.54 | 90.00 | -106843.807 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 11.675 | 11.477 | 8.500 | 90.00 | 106.80 | 90.00 | -736.785 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.775 | 11.025 | 8.379 | 90.00 | 105.77 | 90.00 | -736.470 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.366 | 11.271 | 8.363 | 90.00 | 102.51 | 90.00 | -106843.610 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.292 | 11.355 | 8.773 | 90.00 | 103.89 | 90.00 | -736.664 eV | 1.52% | 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.