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) | 8.282 | 7.840 | 20.554 | 90.00 | 103.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.229 | 7.668 | 20.234 | 90.00 | 102.02 | 90.00 | -859.828 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.757 | 7.660 | 20.273 | 90.00 | 99.63 | 90.00 | -95530.576 kJ/mol | 2.05% | Download CIF |
| UMA Best | P21/c (14) | 8.174 | 7.749 | 20.198 | 90.00 | 103.55 | 90.00 | -856.502 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.179 | 7.739 | 19.982 | 90.00 | 100.13 | 90.00 | -859.845 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.348 | 8.290 | 19.816 | 90.00 | 99.49 | 90.00 | -95530.294 kJ/mol | 3.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.928 | 8.032 | 19.829 | 90.00 | 101.69 | 90.00 | -856.405 eV | 1.90% | 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.