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) | 4.670 | 13.188 | 18.880 | 90.00 | 92.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.635 | 12.988 | 18.787 | 90.00 | 90.82 | 90.00 | -731.488 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 5.459 | 12.907 | 15.285 | 90.00 | 90.92 | 90.00 | -98768.179 kJ/mol | 6.50% | Download CIF |
| UMA Best | P21/c (14) | 4.672 | 13.197 | 18.887 | 90.00 | 92.61 | 90.00 | -729.543 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.765 | 12.861 | 22.721 | 90.00 | 92.89 | 90.00 | -731.757 eV | 7.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.458 | 12.907 | 15.280 | 90.00 | 90.91 | 90.00 | -98768.179 kJ/mol | 6.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.105 | 13.188 | 21.565 | 90.00 | 91.75 | 90.00 | -729.522 eV | 4.46% | 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.