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 | P1 (1) | 5.985 | 7.913 | 12.691 | 99.81 | 95.95 | 107.51 | - | - | Download CIF |
| MACE | P1 (1) | 5.964 | 7.714 | 12.218 | 100.69 | 95.84 | 107.36 | -389.664 eV | 1.20% | Download CIF |
| MACE-OFF | P1 (1) | 5.804 | 7.648 | 12.320 | 99.39 | 94.53 | 107.09 | -37208.693 kJ/mol | 1.76% | Download CIF |
| UMA Best | P1 (1) | 5.951 | 7.863 | 12.633 | 99.79 | 95.77 | 107.33 | -387.693 eV | 0.31% | Download CIF |
| GAFF+MACE | P1 (1) | 5.973 | 7.548 | 12.133 | 100.90 | 94.91 | 107.04 | -389.665 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.817 | 7.535 | 12.311 | 99.53 | 94.70 | 106.54 | -37208.687 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P1 (1) | 5.966 | 7.626 | 12.534 | 99.83 | 95.56 | 106.23 | -387.677 eV | 1.02% | 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.