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) | 11.911 | 16.176 | 14.687 | 90.00 | 92.93 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.911 | 16.176 | 14.687 | 90.00 | 92.93 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.794 | 15.799 | 14.360 | 90.00 | 92.38 | 90.00 | -223791.096 kJ/mol | 0.97% | Download CIF |
| UMA | P21/c (14) | 11.912 | 16.178 | 14.688 | 90.00 | 92.92 | 90.00 | -1849.041 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.502 | 15.790 | 14.666 | 90.00 | 93.36 | 90.00 | -1853.413 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.862 | 16.544 | 13.688 | 90.00 | 92.63 | 90.00 | -223790.590 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.832 | 16.833 | 13.801 | 90.00 | 92.93 | 90.00 | -1848.565 eV | 1.79% | 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.