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 (4) | 7.612 | 19.693 | 11.131 | 90.00 | 104.78 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.597 | 19.657 | 10.771 | 90.00 | 105.69 | 90.00 | -1137.187 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 7.476 | 19.341 | 10.829 | 90.00 | 104.72 | 90.00 | -114954.841 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 7.583 | 19.651 | 11.035 | 90.00 | 104.81 | 90.00 | -1131.439 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 7.432 | 19.084 | 10.913 | 90.00 | 101.29 | 90.00 | -1137.188 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.396 | 18.814 | 10.908 | 90.00 | 101.25 | 90.00 | -114954.935 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21 (4) | 7.481 | 18.989 | 11.134 | 90.00 | 100.84 | 90.00 | -1131.283 eV | 1.25% | 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.