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 | Pccn (56) | 11.928 | 13.227 | 8.721 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 11.091 | 14.060 | 8.724 | 90.00 | 90.00 | 90.00 | -886.871 eV | 2.22% | Download CIF |
| MACE-OFF | Pccn (56) | 11.607 | 13.216 | 8.844 | 90.00 | 90.00 | 90.00 | -125736.736 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pccn (56) | 11.933 | 13.231 | 8.723 | 90.00 | 90.00 | 90.00 | -884.531 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.510 | 11.560 | 8.694 | 90.00 | 90.01 | 90.00 | -886.670 eV | 4.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.413 | 11.408 | 8.846 | 90.00 | 90.01 | 90.00 | -125736.726 kJ/mol | 4.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.458 | 11.721 | 8.735 | 90.00 | 90.00 | 90.00 | -884.481 eV | 4.06% | 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.