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) | 9.549 | 16.009 | 16.380 | 90.00 | 117.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.344 | 15.948 | 15.987 | 90.00 | 118.83 | 90.00 | -1441.014 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.462 | 15.704 | 16.078 | 90.00 | 117.88 | 90.00 | -173959.954 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.549 | 16.007 | 16.377 | 90.00 | 117.59 | 90.00 | -1434.678 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.346 | 15.927 | 15.976 | 90.00 | 118.88 | 90.00 | -1440.989 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.458 | 15.598 | 16.197 | 90.00 | 117.71 | 90.00 | -173959.921 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.556 | 15.839 | 16.367 | 90.00 | 117.67 | 90.00 | -1434.690 eV | 0.21% | 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.