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) | 9.982 | 24.065 | 7.358 | 90.00 | 111.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.752 | 23.547 | 7.283 | 90.00 | 111.17 | 90.00 | -1082.140 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 9.939 | 23.393 | 7.197 | 90.00 | 110.42 | 90.00 | -122726.600 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 9.987 | 24.075 | 7.359 | 90.00 | 111.38 | 90.00 | -1076.971 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.657 | 23.577 | 7.409 | 90.00 | 111.75 | 90.00 | -1081.972 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.661 | 23.829 | 7.311 | 90.00 | 111.27 | 90.00 | -122726.588 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.915 | 24.163 | 7.469 | 90.00 | 111.25 | 90.00 | -1076.652 eV | 0.44% | 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.