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) | 11.568 | 11.249 | 14.077 | 90.00 | 110.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.155 | 11.082 | 13.871 | 90.00 | 110.09 | 90.00 | -1152.110 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 11.285 | 11.156 | 13.771 | 90.00 | 111.49 | 90.00 | -138677.642 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 11.542 | 11.262 | 13.987 | 90.00 | 110.59 | 90.00 | -1150.653 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.974 | 10.813 | 13.868 | 90.00 | 105.51 | 90.00 | -1152.201 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.215 | 11.059 | 13.648 | 90.00 | 110.50 | 90.00 | -138677.661 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.462 | 10.888 | 14.065 | 90.00 | 105.94 | 90.00 | -1150.460 eV | 1.15% | 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.