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) | 16.012 | 6.318 | 28.319 | 90.00 | 108.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.023 | 6.320 | 28.330 | 90.00 | 108.16 | 90.00 | -1826.460 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 15.576 | 6.156 | 27.529 | 90.00 | 107.37 | 90.00 | -183186.240 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 16.016 | 6.320 | 28.324 | 90.00 | 108.12 | 90.00 | -1815.806 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.383 | 6.395 | 28.761 | 90.00 | 102.88 | 90.00 | -1825.185 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.936 | 6.370 | 27.177 | 90.00 | 97.37 | 90.00 | -183185.218 kJ/mol | 2.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.321 | 6.507 | 27.947 | 90.00 | 99.80 | 90.00 | -1814.923 eV | 2.21% | 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.