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) | 12.996 | 10.386 | 23.454 | 90.00 | 108.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.549 | 9.846 | 22.807 | 90.00 | 106.69 | 90.00 | -1827.993 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 12.902 | 9.845 | 22.972 | 90.00 | 108.27 | 90.00 | -223836.061 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 12.988 | 10.384 | 23.452 | 90.00 | 108.85 | 90.00 | -1819.960 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.544 | 9.828 | 22.808 | 90.00 | 107.09 | 90.00 | -1828.054 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.856 | 9.845 | 22.825 | 90.00 | 107.69 | 90.00 | -223835.946 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.839 | 10.202 | 22.943 | 90.00 | 108.32 | 90.00 | -1819.776 eV | 0.91% | 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.