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) | 8.454 | 13.331 | 10.829 | 90.00 | 118.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.473 | 12.809 | 10.769 | 90.00 | 118.46 | 90.00 | -738.751 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 7.389 | 12.954 | 10.784 | 90.00 | 120.20 | 90.00 | -81795.084 kJ/mol | 2.81% | Download CIF |
| UMA | P21/c (14) | 8.453 | 13.239 | 10.783 | 90.00 | 118.69 | 90.00 | -737.717 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.495 | 12.722 | 10.586 | 90.00 | 118.32 | 90.00 | -739.113 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.330 | 12.963 | 10.743 | 90.00 | 118.92 | 90.00 | -82509.578 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.480 | 13.290 | 10.859 | 90.00 | 117.62 | 90.00 | -737.491 eV | 0.22% | 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.