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) | 8.153 | 9.028 | 18.895 | 90.00 | 113.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.705 | 8.899 | 18.623 | 90.00 | 113.61 | 90.00 | -818.225 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 7.991 | 8.590 | 18.257 | 90.00 | 112.70 | 90.00 | -86938.230 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 8.025 | 9.004 | 18.449 | 90.00 | 112.41 | 90.00 | -814.432 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.877 | 8.947 | 18.357 | 90.00 | 111.33 | 90.00 | -818.151 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.971 | 8.923 | 18.294 | 90.00 | 113.61 | 90.00 | -86937.765 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.991 | 9.332 | 19.156 | 90.00 | 112.71 | 90.00 | -813.924 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.