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 | C2/c (15) | 16.038 | 14.670 | 15.634 | 90.00 | 116.36 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.115 | 14.441 | 15.611 | 90.00 | 120.50 | 90.00 | -2280.683 eV | 0.75% | Download CIF |
| MACE-OFF | C2/c (15) | 15.557 | 14.380 | 15.412 | 90.00 | 117.70 | 90.00 | -273932.281 kJ/mol | 1.19% | Download CIF |
| UMA | C2/c (15) | 16.326 | 14.782 | 15.803 | 90.00 | 118.89 | 90.00 | -2264.431 eV | 0.84% | Download CIF |
| GAFF+MACE Best | C2/c (15) | 16.021 | 14.498 | 15.538 | 90.00 | 119.54 | 90.00 | -2280.847 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.269 | 14.478 | 15.059 | 90.00 | 118.60 | 90.00 | -273933.203 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.815 | 14.844 | 15.887 | 90.00 | 120.62 | 90.00 | -2264.828 eV | 1.67% | 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.