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) | 11.678 | 7.900 | 16.805 | 90.00 | 108.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.564 | 7.822 | 16.851 | 90.00 | 110.52 | 90.00 | -1018.873 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 11.282 | 7.870 | 16.216 | 90.00 | 108.29 | 90.00 | -114015.414 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 11.554 | 7.942 | 16.579 | 90.00 | 108.57 | 90.00 | -1016.158 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.051 | 8.004 | 16.625 | 90.00 | 109.91 | 90.00 | -1018.516 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.806 | 8.247 | 16.257 | 90.00 | 105.48 | 90.00 | -114014.571 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.283 | 8.281 | 16.375 | 90.00 | 105.24 | 90.00 | -1015.273 eV | 2.06% | 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.