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) | 7.759 | 11.086 | 11.982 | 63.60 | 89.58 | 73.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.603 | 10.761 | 11.712 | 62.80 | 88.62 | 73.30 | -593.028 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.459 | 10.778 | 11.616 | 115.44 | 90.19 | 106.60 | -72240.474 kJ/mol | 9.55% | Download CIF |
| UMA Best | P-1 (2) | 7.759 | 11.085 | 11.983 | 63.61 | 89.59 | 73.40 | -590.695 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.655 | 10.845 | 11.649 | 63.05 | 88.03 | 71.06 | -593.013 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.417 | 10.885 | 11.578 | 115.44 | 91.23 | 107.23 | -72240.474 kJ/mol | 9.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.714 | 11.185 | 11.787 | 63.16 | 89.40 | 71.61 | -590.677 eV | 0.74% | 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.