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) | 6.485 | 5.583 | 12.567 | 90.00 | 120.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.055 | 8.088 | 11.863 | 90.00 | 103.91 | 90.00 | -255.762 eV | 16.17% | Download CIF |
| MACE-OFF | P21/c (14) | 6.575 | 4.590 | 12.584 | 90.00 | 103.73 | 90.00 | -40054.343 kJ/mol | 4.75% | Download CIF |
| UMA Best | P21/c (14) | 6.524 | 5.649 | 12.625 | 90.00 | 119.77 | 90.00 | -253.252 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.098 | 4.896 | 12.226 | 90.00 | 114.83 | 90.00 | -254.381 eV | 4.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.719 | 4.888 | 12.570 | 90.00 | 112.51 | 90.00 | -40054.193 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P21 (4) | 7.128 | 4.983 | 11.302 | 90.00 | 97.87 | 90.00 | -253.157 eV | 7.20% | 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.