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 | P212121 (19) | 8.439 | 9.949 | 10.298 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.116 | 9.151 | 9.625 | 90.00 | 90.00 | 90.00 | -514.937 eV | 3.76% | Download CIF |
| MACE-OFF Best | P212121 (19) | 8.359 | 9.796 | 10.338 | 90.00 | 90.00 | 90.00 | -99884.415 kJ/mol | 0.48% | Download CIF |
| UMA | P212121 (19) | 8.655 | 10.197 | 10.534 | 90.00 | 90.00 | 90.00 | -512.070 eV | 1.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.783 | 9.098 | 9.972 | 90.00 | 90.00 | 90.00 | -514.673 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.056 | 9.896 | 10.852 | 90.00 | 90.00 | 90.00 | -99884.260 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.592 | 10.259 | 10.574 | 90.00 | 90.00 | 90.00 | -512.033 eV | 1.27% | 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.