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) | 7.344 | 7.844 | 14.913 | 90.00 | 109.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.790 | 8.286 | 14.884 | 90.00 | 109.74 | 90.00 | -569.514 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.310 | 7.712 | 14.722 | 90.00 | 109.32 | 90.00 | -82051.160 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 7.403 | 7.930 | 15.045 | 90.00 | 110.02 | 90.00 | -569.282 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.683 | 8.448 | 14.822 | 90.00 | 108.82 | 90.00 | -569.534 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.164 | 7.666 | 14.830 | 90.00 | 108.52 | 90.00 | -82051.143 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.265 | 8.069 | 15.095 | 90.00 | 109.85 | 90.00 | -569.265 eV | 0.87% | 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.