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) | 4.785 | 18.296 | 25.580 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.741 | 17.702 | 25.723 | 90.00 | 90.00 | 90.00 | -1488.038 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 4.664 | 17.637 | 24.937 | 90.00 | 90.00 | 90.00 | -152020.840 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 4.736 | 18.222 | 25.570 | 90.00 | 90.00 | 90.00 | -1482.833 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.741 | 17.626 | 25.835 | 90.00 | 90.00 | 90.00 | -1488.019 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.729 | 17.633 | 24.495 | 90.00 | 90.00 | 90.00 | -152020.881 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.835 | 18.119 | 24.806 | 90.00 | 90.00 | 90.00 | -1482.781 eV | 0.84% | 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.