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) | 11.649 | 9.887 | 14.422 | 90.00 | 106.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.879 | 10.273 | 14.271 | 90.00 | 105.03 | 90.00 | -1037.076 eV | 1.29% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.500 | 10.062 | 14.741 | 90.00 | 106.64 | 90.00 | -194376.131 kJ/mol | 0.89% | Download CIF |
| UMA | P21/c (14) | 11.917 | 10.063 | 14.722 | 90.00 | 106.31 | 90.00 | -1035.934 eV | 1.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.993 | 9.586 | 14.164 | 90.00 | 97.93 | 90.00 | -1037.707 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.088 | 9.940 | 14.014 | 90.00 | 105.52 | 90.00 | -194376.015 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.464 | 9.951 | 14.333 | 90.00 | 105.36 | 90.00 | -1035.449 eV | 1.48% | 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.