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) | 11.790 | 24.960 | 18.409 | 90.00 | 128.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.652 | 24.443 | 18.201 | 90.00 | 128.08 | 90.00 | -2993.262 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 10.882 | 24.076 | 16.748 | 90.00 | 124.01 | 90.00 | -300504.864 kJ/mol | 3.76% | Download CIF |
| UMA | P21/c (14) | 11.663 | 24.855 | 18.252 | 90.00 | 127.92 | 90.00 | -2981.159 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.678 | 24.427 | 18.190 | 90.00 | 128.21 | 90.00 | -2993.227 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.281 | 24.758 | 17.786 | 90.00 | 127.41 | 90.00 | -304059.954 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.690 | 24.844 | 18.313 | 90.00 | 128.18 | 90.00 | -2981.011 eV | 0.31% | 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.