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) | 8.113 | 10.676 | 14.626 | 90.00 | 107.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.947 | 10.589 | 14.178 | 90.00 | 109.20 | 90.00 | -772.053 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 8.025 | 10.598 | 14.426 | 90.00 | 107.92 | 90.00 | -133136.557 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 8.160 | 10.736 | 14.679 | 90.00 | 107.83 | 90.00 | -768.312 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.929 | 10.581 | 14.271 | 90.00 | 110.14 | 90.00 | -772.054 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.031 | 10.552 | 14.483 | 90.00 | 107.96 | 90.00 | -133136.551 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.214 | 10.736 | 14.664 | 90.00 | 108.43 | 90.00 | -768.307 eV | 0.41% | 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.