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) | 4.809 | 6.928 | 16.997 | 90.00 | 90.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.073 | 6.927 | 17.177 | 90.00 | 95.00 | 90.00 | -388.234 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 5.011 | 6.633 | 17.181 | 90.00 | 92.77 | 90.00 | -75150.242 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 4.926 | 7.022 | 17.347 | 90.00 | 90.90 | 90.00 | -387.397 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.299 | 8.492 | 13.916 | 90.00 | 99.87 | 90.00 | -388.099 eV | 9.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.900 | 8.201 | 15.191 | 90.00 | 107.35 | 90.00 | -75150.266 kJ/mol | 6.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.632 | 7.790 | 16.818 | 90.00 | 96.37 | 90.00 | -387.203 eV | 3.37% | 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.