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 | P-1 (2) | 8.716 | 11.768 | 14.095 | 88.57 | 86.00 | 68.62 | - | - | Download CIF |
| MACE | P-1 (2) | 8.637 | 11.670 | 13.861 | 88.33 | 85.40 | 68.31 | -920.180 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 8.607 | 11.691 | 14.031 | 88.34 | 85.74 | 68.71 | -114655.591 kJ/mol | 0.45% | Download CIF |
| UMA Best | P-1 (2) | 8.717 | 11.771 | 14.099 | 88.57 | 86.00 | 68.64 | -917.673 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.675 | 11.629 | 13.771 | 88.26 | 85.06 | 68.48 | -920.186 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.524 | 11.640 | 14.016 | 88.67 | 85.57 | 69.45 | -114655.594 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.785 | 11.637 | 14.013 | 89.41 | 86.35 | 69.74 | -917.616 eV | 0.63% | 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.