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) | 8.836 | 6.192 | 11.474 | 90.00 | 114.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.900 | 6.016 | 10.984 | 90.00 | 117.61 | 90.00 | -329.912 eV | 3.48% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.754 | 6.123 | 11.168 | 90.00 | 112.79 | 90.00 | -64594.331 kJ/mol | 0.94% | Download CIF |
| UMA | P21/c (14) | 9.014 | 6.311 | 11.678 | 90.00 | 114.19 | 90.00 | -331.843 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.899 | 5.995 | 10.981 | 90.00 | 117.39 | 90.00 | -329.910 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.922 | 5.981 | 11.122 | 90.00 | 111.27 | 90.00 | -64594.330 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.257 | 6.130 | 11.581 | 90.00 | 112.41 | 90.00 | -331.826 eV | 1.31% | 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.