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) | 14.637 | 6.104 | 14.018 | 90.00 | 107.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.254 | 5.796 | 13.849 | 90.00 | 107.38 | 90.00 | -769.405 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 14.395 | 5.880 | 13.649 | 90.00 | 106.28 | 90.00 | -91260.191 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 14.504 | 6.009 | 13.905 | 90.00 | 107.04 | 90.00 | -765.402 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.289 | 5.777 | 13.826 | 90.00 | 107.60 | 90.00 | -769.403 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.462 | 5.880 | 13.563 | 90.00 | 107.36 | 90.00 | -91260.157 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.580 | 5.991 | 13.790 | 90.00 | 107.40 | 90.00 | -765.372 eV | 0.66% | 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.