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) | 4.822 | 22.257 | 11.408 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.747 | 22.997 | 10.923 | 90.00 | 94.74 | 90.00 | -829.670 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 4.770 | 21.877 | 11.007 | 90.00 | 94.29 | 90.00 | -95400.985 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 4.800 | 22.215 | 11.380 | 90.00 | 93.41 | 90.00 | -826.796 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.788 | 22.914 | 10.848 | 90.00 | 94.70 | 90.00 | -829.619 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.832 | 22.002 | 10.685 | 90.00 | 94.34 | 90.00 | -95401.008 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.914 | 22.429 | 10.916 | 90.00 | 94.14 | 90.00 | -826.695 eV | 1.24% | 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.