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) | 5.811 | 13.636 | 21.023 | 90.00 | 100.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.694 | 13.565 | 20.323 | 90.00 | 100.44 | 90.00 | -1062.954 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 5.663 | 13.462 | 20.118 | 90.00 | 99.52 | 90.00 | -98586.913 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 5.813 | 13.640 | 21.029 | 90.00 | 100.97 | 90.00 | -1060.722 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.963 | 13.118 | 20.294 | 90.00 | 102.03 | 90.00 | -1062.732 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.887 | 13.190 | 20.257 | 90.00 | 101.89 | 90.00 | -98586.666 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.031 | 13.342 | 20.522 | 90.00 | 102.37 | 90.00 | -1060.465 eV | 1.52% | 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.