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) | 3.790 | 7.694 | 16.937 | 90.00 | 92.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.788 | 7.574 | 16.754 | 90.00 | 92.83 | 90.00 | -341.606 eV | 0.49% | Download CIF |
| MACE-OFF | P21 (4) | 3.786 | 7.564 | 16.907 | 90.00 | 92.26 | 90.00 | -42477.864 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21 (4) | 3.792 | 7.706 | 16.965 | 90.00 | 92.45 | 90.00 | -340.094 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 3.825 | 7.557 | 16.653 | 90.00 | 94.55 | 90.00 | -341.609 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.799 | 7.523 | 16.929 | 90.00 | 92.37 | 90.00 | -42477.862 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | P21 (4) | 3.766 | 7.678 | 16.765 | 90.00 | 94.70 | 90.00 | -340.101 eV | 0.52% | 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.