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) | 11.098 | 5.713 | 10.432 | 90.00 | 93.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.745 | 5.426 | 10.832 | 90.00 | 93.85 | 90.00 | -402.419 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.853 | 5.818 | 10.140 | 90.00 | 94.32 | 90.00 | -85148.915 kJ/mol | 1.24% | Download CIF |
| UMA | P21/c (14) | 11.082 | 5.870 | 10.784 | 90.00 | 91.94 | 90.00 | -403.236 eV | 1.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.734 | 5.424 | 10.852 | 90.00 | 93.94 | 90.00 | -402.416 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 11.062 | 5.667 | 10.268 | 90.00 | 90.57 | 90.00 | -85148.770 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.048 | 5.868 | 10.806 | 90.00 | 91.53 | 90.00 | -403.206 eV | 1.28% | 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.