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) | 14.149 | 17.091 | 23.576 | 90.00 | 126.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.109 | 16.950 | 23.488 | 90.00 | 126.82 | 90.00 | -3092.363 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 14.044 | 17.006 | 23.278 | 90.00 | 126.94 | 90.00 | -325000.953 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 14.151 | 17.094 | 23.579 | 90.00 | 126.74 | 90.00 | -3089.852 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.189 | 17.002 | 23.083 | 90.00 | 126.41 | 90.00 | -3091.374 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.029 | 17.002 | 22.771 | 90.00 | 126.16 | 90.00 | -325000.835 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.248 | 17.114 | 23.179 | 90.00 | 126.17 | 90.00 | -3089.380 eV | 0.47% | 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.