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) | 8.443 | 14.779 | 11.198 | 90.00 | 92.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.680 | 14.367 | 10.817 | 90.00 | 90.67 | 90.00 | -874.961 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.335 | 14.611 | 10.826 | 90.00 | 91.33 | 90.00 | -135694.973 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 8.445 | 14.785 | 11.199 | 90.00 | 92.40 | 90.00 | -873.861 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.699 | 14.414 | 10.791 | 90.00 | 90.37 | 90.00 | -874.980 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.394 | 14.464 | 11.039 | 90.00 | 94.55 | 90.00 | -135694.738 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.693 | 14.536 | 11.217 | 90.00 | 91.95 | 90.00 | -873.295 eV | 0.84% | 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.