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) | 13.927 | 8.483 | 13.657 | 90.00 | 103.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.856 | 8.449 | 13.536 | 90.00 | 103.40 | 90.00 | -1099.026 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 13.657 | 8.341 | 12.974 | 90.00 | 101.39 | 90.00 | -116546.116 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 13.899 | 8.456 | 13.528 | 90.00 | 103.14 | 90.00 | -1094.722 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.790 | 8.564 | 13.257 | 90.00 | 103.00 | 90.00 | -1099.034 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.879 | 8.357 | 12.913 | 90.00 | 105.92 | 90.00 | -116545.960 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.251 | 8.473 | 13.402 | 90.00 | 107.95 | 90.00 | -1094.589 eV | 1.12% | 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.