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) | 5.861 | 11.210 | 19.473 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.911 | 11.166 | 18.749 | 90.00 | 90.00 | 90.00 | -898.489 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.864 | 10.902 | 19.671 | 90.00 | 90.00 | 90.00 | -115530.128 kJ/mol | 0.64% | Download CIF |
| UMA Best | P212121 (19) | 5.944 | 11.210 | 19.600 | 90.00 | 90.00 | 90.00 | -892.452 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.942 | 11.079 | 18.866 | 90.00 | 90.00 | 90.00 | -898.479 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.928 | 11.046 | 19.430 | 90.00 | 90.00 | 90.00 | -115530.100 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.939 | 11.183 | 19.688 | 90.00 | 90.00 | 90.00 | -892.413 eV | 0.45% | 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.