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) | 8.872 | 10.157 | 12.842 | 90.00 | 123.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.597 | 9.822 | 12.229 | 90.00 | 123.52 | 90.00 | -647.411 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 8.714 | 9.887 | 12.630 | 90.00 | 123.74 | 90.00 | -74644.324 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 8.831 | 10.092 | 12.788 | 90.00 | 123.63 | 90.00 | -644.911 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.652 | 9.877 | 12.113 | 90.00 | 123.89 | 90.00 | -647.406 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.682 | 9.851 | 12.440 | 90.00 | 123.53 | 90.00 | -74644.335 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.849 | 10.137 | 12.586 | 90.00 | 124.37 | 90.00 | -644.843 eV | 0.49% | 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.