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) | 9.133 | 19.879 | 11.648 | 90.00 | 105.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.858 | 19.555 | 11.033 | 90.00 | 103.65 | 90.00 | -1361.765 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.826 | 19.665 | 11.315 | 90.00 | 104.78 | 90.00 | -149974.517 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 9.134 | 19.887 | 11.649 | 90.00 | 105.78 | 90.00 | -1352.716 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.581 | 19.927 | 10.936 | 90.00 | 101.00 | 90.00 | -1361.694 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.651 | 20.150 | 11.072 | 90.00 | 103.20 | 90.00 | -149974.523 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.664 | 20.426 | 11.398 | 90.00 | 102.67 | 90.00 | -1352.406 eV | 1.96% | 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.