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) | 7.331 | 14.005 | 9.718 | 90.00 | 115.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.518 | 13.916 | 9.279 | 90.00 | 115.55 | 90.00 | -574.834 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 7.726 | 13.064 | 9.890 | 90.00 | 123.97 | 90.00 | -61733.995 kJ/mol | 3.06% | Download CIF |
| UMA Best | P21/c (14) | 7.331 | 14.025 | 9.722 | 90.00 | 115.86 | 90.00 | -573.782 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.994 | 12.422 | 9.191 | 90.00 | 107.90 | 90.00 | -574.887 eV | 5.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.974 | 12.285 | 9.592 | 90.00 | 116.04 | 90.00 | -61733.922 kJ/mol | 3.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.976 | 12.610 | 9.566 | 90.00 | 111.91 | 90.00 | -573.739 eV | 3.76% | 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.