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) | 11.175 | 12.860 | 14.915 | 90.00 | 100.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.999 | 12.570 | 14.578 | 90.00 | 100.86 | 90.00 | -1371.125 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 10.869 | 12.568 | 14.266 | 90.00 | 100.16 | 90.00 | -158017.744 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 11.102 | 12.779 | 14.725 | 90.00 | 100.62 | 90.00 | -1368.418 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.129 | 12.667 | 14.506 | 90.00 | 101.94 | 90.00 | -1371.046 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.876 | 12.605 | 14.163 | 90.00 | 99.94 | 90.00 | -158017.744 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.198 | 12.891 | 14.562 | 90.00 | 101.37 | 90.00 | -1368.314 eV | 0.55% | 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.