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) | 12.164 | 5.905 | 23.344 | 90.00 | 121.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.809 | 5.852 | 22.917 | 90.00 | 118.74 | 90.00 | -960.036 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.658 | 5.791 | 22.844 | 90.00 | 119.81 | 90.00 | -111606.811 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 12.127 | 5.882 | 23.338 | 90.00 | 121.10 | 90.00 | -956.749 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.974 | 6.067 | 21.807 | 90.00 | 117.01 | 90.00 | -959.796 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.531 | 5.891 | 22.672 | 90.00 | 119.36 | 90.00 | -111606.820 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.543 | 5.795 | 23.088 | 90.00 | 122.71 | 90.00 | -955.961 eV | 1.16% | 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.