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) | 17.726 | 9.007 | 9.731 | 90.00 | 102.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.953 | 8.773 | 9.746 | 90.00 | 104.47 | 90.00 | -987.297 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 17.590 | 8.971 | 9.587 | 90.00 | 101.90 | 90.00 | -180507.534 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 17.854 | 9.076 | 9.796 | 90.00 | 102.92 | 90.00 | -980.747 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.906 | 8.781 | 9.756 | 90.00 | 104.47 | 90.00 | -987.283 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.957 | 8.816 | 10.120 | 90.00 | 102.66 | 90.00 | -180507.382 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.580 | 8.781 | 10.529 | 90.00 | 104.52 | 90.00 | -980.087 eV | 2.10% | 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.