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) | 23.033 | 14.036 | 27.135 | 90.00 | 98.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.683 | 13.883 | 26.889 | 90.00 | 98.36 | 90.00 | -5827.119 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 22.588 | 13.963 | 26.548 | 90.00 | 97.33 | 90.00 | -616851.706 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 23.034 | 14.037 | 27.136 | 90.00 | 98.51 | 90.00 | -5806.167 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.474 | 14.226 | 26.249 | 90.00 | 96.01 | 90.00 | -5826.947 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.397 | 14.228 | 26.013 | 90.00 | 95.66 | 90.00 | -616850.903 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.916 | 14.383 | 26.525 | 90.00 | 96.43 | 90.00 | -5804.842 eV | 1.06% | 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.