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) | 13.828 | 9.743 | 11.394 | 90.00 | 102.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.501 | 9.368 | 10.830 | 90.00 | 101.00 | 90.00 | -1007.126 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 13.571 | 9.636 | 11.094 | 90.00 | 104.49 | 90.00 | -108255.722 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 13.731 | 9.687 | 11.219 | 90.00 | 103.59 | 90.00 | -999.370 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.508 | 9.376 | 10.803 | 90.00 | 101.18 | 90.00 | -1007.123 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.656 | 9.572 | 10.909 | 90.00 | 104.71 | 90.00 | -108255.777 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.808 | 9.659 | 11.117 | 90.00 | 103.79 | 90.00 | -999.387 eV | 0.68% | 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.