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) | 11.875 | 12.834 | 17.683 | 90.00 | 130.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.477 | 12.479 | 17.970 | 90.00 | 133.58 | 90.00 | -1388.182 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.790 | 12.787 | 17.400 | 90.00 | 130.95 | 90.00 | -152075.530 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 11.879 | 12.836 | 17.688 | 90.00 | 130.56 | 90.00 | -1382.398 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.460 | 12.494 | 17.921 | 90.00 | 133.40 | 90.00 | -1388.179 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.718 | 12.908 | 17.405 | 90.00 | 131.07 | 90.00 | -152075.504 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.820 | 13.066 | 17.652 | 90.00 | 130.88 | 90.00 | -1382.280 eV | 0.44% | 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.