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) | 7.306 | 13.267 | 12.225 | 90.00 | 111.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.204 | 13.081 | 12.173 | 90.00 | 112.54 | 90.00 | -722.923 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 6.915 | 13.739 | 11.658 | 90.00 | 106.94 | 90.00 | -106441.710 kJ/mol | 2.64% | Download CIF |
| UMA Best | P21/c (14) | 7.311 | 13.278 | 12.229 | 90.00 | 111.00 | 90.00 | -719.926 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.925 | 13.477 | 12.098 | 90.00 | 110.11 | 90.00 | -722.859 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.461 | 13.969 | 12.048 | 90.00 | 103.42 | 90.00 | -106441.849 kJ/mol | 3.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.483 | 13.744 | 12.731 | 90.00 | 103.06 | 90.00 | -719.933 eV | 3.90% | 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.