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) | 11.568 | 18.087 | 24.201 | 90.00 | 90.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.969 | 17.827 | 23.827 | 90.00 | 92.17 | 90.00 | -3346.449 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 11.347 | 17.957 | 23.855 | 90.00 | 91.13 | 90.00 | -306449.510 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 11.526 | 18.062 | 24.143 | 90.00 | 90.61 | 90.00 | -3324.322 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.754 | 17.907 | 23.453 | 90.00 | 90.96 | 90.00 | -3347.602 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.116 | 17.775 | 23.518 | 90.00 | 90.87 | 90.00 | -306450.302 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.460 | 17.997 | 24.030 | 90.00 | 90.65 | 90.00 | -3324.716 eV | 0.37% | 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.