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) | 7.299 | 10.849 | 10.871 | 106.54 | 108.16 | 103.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.188 | 10.391 | 10.663 | 105.47 | 104.84 | 107.80 | -482.475 eV | 2.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.062 | 10.486 | 10.565 | 105.91 | 102.16 | 107.00 | -57158.537 kJ/mol | 2.52% | Download CIF |
| UMA | P-1 (2) | 7.239 | 10.719 | 10.760 | 106.22 | 103.01 | 108.16 | -479.586 eV | 1.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.096 | 10.328 | 10.729 | 105.64 | 105.42 | 106.61 | -482.462 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.936 | 10.389 | 10.782 | 107.13 | 104.07 | 103.67 | -57158.450 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.123 | 10.637 | 10.909 | 107.43 | 104.07 | 105.12 | -479.482 eV | 1.42% | 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.