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) | 12.523 | 12.745 | 10.810 | 90.00 | 107.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.267 | 12.300 | 10.630 | 90.00 | 107.50 | 90.00 | -1070.820 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 12.820 | 11.876 | 10.631 | 90.00 | 107.68 | 90.00 | -120431.389 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 12.530 | 12.746 | 10.813 | 90.00 | 107.86 | 90.00 | -1066.909 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.281 | 12.188 | 10.688 | 90.00 | 107.18 | 90.00 | -1070.817 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.882 | 11.811 | 10.643 | 90.00 | 107.46 | 90.00 | -120431.392 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.603 | 12.593 | 10.828 | 90.00 | 106.95 | 90.00 | -1066.724 eV | 0.42% | 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.