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) | 10.781 | 13.458 | 14.840 | 90.00 | 133.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.167 | 13.303 | 14.255 | 90.00 | 130.83 | 90.00 | -1102.353 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.660 | 12.963 | 14.775 | 90.00 | 133.68 | 90.00 | -126232.526 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 10.784 | 13.462 | 14.844 | 90.00 | 133.00 | 90.00 | -1095.723 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.355 | 13.344 | 14.236 | 90.00 | 131.36 | 90.00 | -1102.255 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.603 | 13.182 | 14.514 | 90.00 | 133.02 | 90.00 | -126232.460 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.712 | 13.553 | 14.723 | 90.00 | 132.49 | 90.00 | -1095.641 eV | 0.40% | 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.