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 | P212121 (19) | 7.739 | 11.807 | 22.408 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.514 | 11.533 | 20.725 | 90.00 | 90.00 | 90.00 | -1365.058 eV | 3.31% | Download CIF |
| MACE-OFF | P212121 (19) | 7.658 | 11.690 | 22.250 | 90.00 | 90.00 | 90.00 | -147063.118 kJ/mol | 0.46% | Download CIF |
| UMA Best | P212121 (19) | 7.742 | 11.811 | 22.417 | 90.00 | 90.00 | 90.00 | -1359.796 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.130 | 11.371 | 22.163 | 90.00 | 90.00 | 90.00 | -1364.244 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.879 | 11.371 | 22.544 | 90.00 | 90.00 | 90.00 | -147062.942 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.946 | 11.512 | 22.559 | 90.00 | 90.00 | 90.00 | -1359.494 eV | 0.98% | 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.