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) | 18.913 | 5.827 | 23.619 | 90.00 | 128.64 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 18.913 | 5.827 | 23.619 | 90.00 | 128.64 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 18.910 | 5.826 | 23.629 | 90.00 | 128.64 | 90.00 | -248349.904 kJ/mol | 0.01% | Download CIF |
| UMA | P21/c (14) | 19.102 | 5.852 | 23.905 | 90.00 | 128.64 | 90.00 | -1239.575 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.165 | 5.738 | 24.165 | 90.00 | 129.40 | 90.00 | -1245.632 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.762 | 5.819 | 23.294 | 90.00 | 127.10 | 90.00 | -248349.952 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.043 | 5.872 | 23.148 | 90.00 | 126.02 | 90.00 | -1239.459 eV | 0.82% | 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.