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) | 10.863 | 5.368 | 25.557 | 90.00 | 107.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.039 | 5.438 | 25.468 | 90.00 | 106.84 | 90.00 | -1011.339 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 10.544 | 5.278 | 25.177 | 90.00 | 106.65 | 90.00 | -97740.074 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 10.867 | 5.371 | 25.571 | 90.00 | 107.09 | 90.00 | -1008.795 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.765 | 5.881 | 24.891 | 90.00 | 110.96 | 90.00 | -1011.237 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.270 | 5.749 | 24.631 | 90.00 | 111.74 | 90.00 | -97740.044 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.611 | 5.883 | 24.983 | 90.00 | 111.49 | 90.00 | -1008.693 eV | 2.77% | 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.