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) | 7.771 | 16.372 | 18.869 | 90.00 | 108.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.796 | 16.412 | 18.857 | 90.00 | 108.41 | 90.00 | -1601.402 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 7.687 | 15.823 | 18.856 | 90.00 | 108.94 | 90.00 | -192869.071 kJ/mol | 0.77% | Download CIF |
| UMA | P21/c (14) | 7.785 | 16.482 | 18.996 | 90.00 | 108.69 | 90.00 | -1596.767 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.803 | 16.474 | 18.649 | 90.00 | 106.98 | 90.00 | -1601.410 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.662 | 15.883 | 18.837 | 90.00 | 108.75 | 90.00 | -192868.979 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.762 | 16.501 | 18.985 | 90.00 | 107.99 | 90.00 | -1596.671 eV | 0.33% | 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.