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) | 13.560 | 9.428 | 12.892 | 90.00 | 117.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.102 | 9.187 | 12.325 | 90.00 | 117.24 | 90.00 | -947.307 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 13.297 | 9.329 | 12.559 | 90.00 | 118.09 | 90.00 | -98068.524 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 13.565 | 9.432 | 12.894 | 90.00 | 117.87 | 90.00 | -942.883 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.328 | 9.616 | 12.275 | 90.00 | 116.74 | 90.00 | -946.855 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.155 | 9.653 | 12.653 | 90.00 | 118.76 | 90.00 | -98068.366 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.679 | 9.672 | 12.928 | 90.00 | 118.70 | 90.00 | -942.523 eV | 1.64% | 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.