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) | 20.638 | 7.204 | 13.787 | 90.00 | 101.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.131 | 6.801 | 13.690 | 90.00 | 101.24 | 90.00 | -1324.864 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 19.905 | 6.955 | 13.510 | 90.00 | 99.92 | 90.00 | -143920.341 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 20.646 | 7.205 | 13.789 | 90.00 | 101.83 | 90.00 | -1318.372 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.249 | 6.737 | 13.738 | 90.00 | 101.88 | 90.00 | -1324.841 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.953 | 6.920 | 13.479 | 90.00 | 99.71 | 90.00 | -143920.325 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.874 | 7.043 | 13.595 | 90.00 | 102.92 | 90.00 | -1318.357 eV | 0.90% | 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.