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) | 18.144 | 7.997 | 25.775 | 90.00 | 100.17 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 18.103 | 7.974 | 25.712 | 90.00 | 99.98 | 90.00 | -2339.594 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 17.617 | 7.685 | 25.393 | 90.00 | 98.39 | 90.00 | -252436.358 kJ/mol | 1.54% | Download CIF |
| UMA | P21/c (14) | 18.156 | 7.922 | 25.724 | 90.00 | 99.81 | 90.00 | -2327.784 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.063 | 7.863 | 24.943 | 90.00 | 98.46 | 90.00 | -2339.434 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.628 | 7.715 | 24.877 | 90.00 | 98.11 | 90.00 | -252436.313 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.748 | 7.946 | 25.089 | 90.00 | 97.69 | 90.00 | -2327.525 eV | 1.14% | 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.