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) | 13.042 | 13.976 | 7.178 | 90.00 | 102.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.472 | 13.285 | 7.148 | 90.00 | 104.71 | 90.00 | -851.790 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 12.876 | 13.779 | 6.099 | 90.00 | 98.47 | 90.00 | -116784.835 kJ/mol | 3.34% | Download CIF |
| UMA | P21/c (14) | 12.967 | 13.881 | 7.277 | 90.00 | 102.79 | 90.00 | -849.962 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.441 | 13.295 | 7.142 | 90.00 | 104.31 | 90.00 | -851.789 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.633 | 13.886 | 7.142 | 90.00 | 100.67 | 90.00 | -117573.563 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.035 | 13.961 | 7.180 | 90.00 | 102.74 | 90.00 | -849.941 eV | 0.04% | 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.