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) | 13.916 | 11.329 | 10.530 | 90.00 | 98.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.972 | 10.947 | 10.592 | 90.00 | 96.86 | 90.00 | -1132.912 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 13.836 | 11.030 | 10.267 | 90.00 | 99.86 | 90.00 | -136827.363 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 13.921 | 11.331 | 10.529 | 90.00 | 98.09 | 90.00 | -1129.686 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.938 | 10.898 | 10.662 | 90.00 | 97.06 | 90.00 | -1132.926 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.836 | 11.003 | 10.309 | 90.00 | 100.55 | 90.00 | -136827.348 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.941 | 11.166 | 10.609 | 90.00 | 100.56 | 90.00 | -1129.595 eV | 0.63% | 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.