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) | 14.866 | 8.894 | 19.496 | 90.00 | 111.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.996 | 9.035 | 18.895 | 90.00 | 111.55 | 90.00 | -1477.674 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 14.873 | 8.732 | 18.569 | 90.00 | 112.54 | 90.00 | -178457.671 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 14.881 | 8.896 | 19.496 | 90.00 | 111.78 | 90.00 | -1473.631 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.012 | 9.088 | 18.760 | 90.00 | 111.29 | 90.00 | -1477.678 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.831 | 8.803 | 18.323 | 90.00 | 112.17 | 90.00 | -178457.762 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.024 | 8.908 | 19.013 | 90.00 | 112.05 | 90.00 | -1473.495 eV | 0.64% | 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.