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) | 12.220 | 6.965 | 18.311 | 90.00 | 124.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.474 | 6.855 | 18.728 | 90.00 | 125.54 | 90.00 | -876.626 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 11.795 | 6.994 | 17.007 | 90.00 | 121.95 | 90.00 | -95509.576 kJ/mol | 2.03% | Download CIF |
| UMA Best | P21/c (14) | 12.153 | 6.878 | 18.333 | 90.00 | 124.09 | 90.00 | -873.134 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.404 | 5.514 | 20.287 | 90.00 | 128.31 | 90.00 | -876.679 eV | 8.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.716 | 6.195 | 17.282 | 90.00 | 125.52 | 90.00 | -95509.169 kJ/mol | 4.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.538 | 6.340 | 17.800 | 90.00 | 124.87 | 90.00 | -872.722 eV | 3.84% | 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.