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) | 7.772 | 5.902 | 29.946 | 90.00 | 94.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.754 | 5.850 | 29.149 | 90.00 | 93.43 | 90.00 | -910.326 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.470 | 5.799 | 29.738 | 90.00 | 95.55 | 90.00 | -110011.546 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 7.773 | 5.904 | 29.960 | 90.00 | 94.34 | 90.00 | -908.190 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.119 | 5.671 | 28.917 | 90.00 | 95.91 | 90.00 | -910.254 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.715 | 5.732 | 29.273 | 90.00 | 98.82 | 90.00 | -110011.526 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.012 | 5.769 | 29.358 | 90.00 | 99.42 | 90.00 | -908.116 eV | 1.69% | 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.