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) | 4.930 | 23.652 | 10.014 | 90.00 | 97.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.784 | 22.895 | 9.756 | 90.00 | 95.86 | 90.00 | -775.678 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 4.857 | 23.359 | 9.536 | 90.00 | 98.21 | 90.00 | -85348.753 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 4.863 | 23.397 | 9.912 | 90.00 | 98.00 | 90.00 | -770.826 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.607 | 23.261 | 9.905 | 90.00 | 94.83 | 90.00 | -775.688 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.689 | 23.806 | 9.606 | 90.00 | 96.91 | 90.00 | -85348.743 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.633 | 24.155 | 10.039 | 90.00 | 97.79 | 90.00 | -770.749 eV | 1.41% | 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.