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) | 10.977 | 9.863 | 13.108 | 90.00 | 122.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.878 | 9.968 | 12.894 | 90.00 | 121.98 | 90.00 | -850.767 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 10.732 | 9.650 | 13.087 | 90.00 | 123.05 | 90.00 | -101300.916 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 10.984 | 9.867 | 13.114 | 90.00 | 122.36 | 90.00 | -846.014 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.691 | 10.268 | 12.848 | 90.00 | 122.85 | 90.00 | -850.806 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.739 | 9.644 | 13.091 | 90.00 | 123.07 | 90.00 | -101300.913 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.078 | 9.835 | 13.097 | 90.00 | 122.78 | 90.00 | -846.002 eV | 0.26% | 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.