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) | 10.905 | 5.970 | 23.568 | 90.00 | 102.76 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.905 | 5.970 | 23.568 | 90.00 | 102.76 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.516 | 5.838 | 23.585 | 90.00 | 104.73 | 90.00 | -199162.561 kJ/mol | 1.16% | Download CIF |
| UMA | P21/c (14) | 11.028 | 6.062 | 23.888 | 90.00 | 102.44 | 90.00 | -840.037 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.905 | 5.970 | 23.568 | 90.00 | 102.76 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.483 | 5.828 | 23.640 | 90.00 | 104.91 | 90.00 | -199162.572 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.976 | 6.073 | 24.181 | 90.00 | 103.40 | 90.00 | -840.050 eV | 0.89% | 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.