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) | 11.536 | 9.071 | 13.791 | 90.00 | 125.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.354 | 9.060 | 13.574 | 90.00 | 125.32 | 90.00 | -718.383 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 11.427 | 8.995 | 13.637 | 90.00 | 124.61 | 90.00 | -138381.354 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 11.550 | 9.108 | 13.832 | 90.00 | 125.20 | 90.00 | -717.052 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.273 | 9.181 | 13.428 | 90.00 | 125.18 | 90.00 | -718.394 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.408 | 9.029 | 13.579 | 90.00 | 124.67 | 90.00 | -138381.348 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.483 | 9.250 | 13.760 | 90.00 | 125.60 | 90.00 | -716.983 eV | 0.48% | 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.