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) | 7.767 | 7.769 | 20.218 | 90.00 | 100.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.513 | 7.604 | 19.297 | 90.00 | 101.74 | 90.00 | -829.294 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.654 | 7.681 | 19.447 | 90.00 | 101.04 | 90.00 | -90966.089 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.770 | 7.774 | 20.221 | 90.00 | 100.70 | 90.00 | -825.129 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.512 | 7.701 | 19.450 | 90.00 | 101.82 | 90.00 | -829.139 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.649 | 7.783 | 19.883 | 90.00 | 102.03 | 90.00 | -90965.956 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.709 | 7.863 | 20.252 | 90.00 | 102.13 | 90.00 | -825.085 eV | 0.49% | 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.