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) | 9.784 | 8.944 | 9.450 | 90.00 | 97.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.296 | 7.646 | 9.648 | 90.00 | 98.09 | 90.00 | -526.886 eV | 5.39% | Download CIF |
| MACE-OFF | P21/c (14) | 9.730 | 8.905 | 9.369 | 90.00 | 98.74 | 90.00 | -90389.695 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 9.894 | 8.942 | 9.532 | 90.00 | 97.68 | 90.00 | -524.400 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.276 | 7.660 | 9.642 | 90.00 | 98.06 | 90.00 | -526.883 eV | 5.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.640 | 8.930 | 9.434 | 90.00 | 99.71 | 90.00 | -90389.706 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.191 | 8.825 | 9.588 | 90.00 | 97.13 | 90.00 | -524.419 eV | 1.20% | 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.