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) | 11.977 | 15.047 | 21.319 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.898 | 14.547 | 20.767 | 90.00 | 90.00 | 90.00 | -2424.354 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 11.653 | 14.761 | 20.984 | 90.00 | 90.00 | 90.00 | -314121.798 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 11.962 | 14.963 | 21.183 | 90.00 | 90.00 | 90.00 | -2415.239 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.820 | 14.745 | 20.645 | 90.00 | 90.00 | 90.00 | -2424.628 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.590 | 14.664 | 20.682 | 90.00 | 90.00 | 90.00 | -314122.561 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.888 | 14.905 | 21.019 | 90.00 | 90.00 | 90.00 | -2415.035 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.