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) | 7.331 | 38.357 | 16.803 | 90.00 | 115.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.728 | 37.838 | 16.533 | 90.00 | 117.25 | 90.00 | -2917.036 eV | 1.59% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.329 | 38.341 | 16.802 | 90.00 | 115.12 | 90.00 | -413342.222 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 7.482 | 38.338 | 16.933 | 90.00 | 115.98 | 90.00 | -2905.182 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.496 | 38.495 | 16.249 | 90.00 | 115.94 | 90.00 | -2916.811 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.346 | 38.375 | 16.348 | 90.00 | 112.91 | 90.00 | -413341.970 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.713 | 38.818 | 16.439 | 90.00 | 114.05 | 90.00 | -2904.946 eV | 1.53% | 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.