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 | P21/c (14) | 3.782 | 27.729 | 7.769 | 90.00 | 113.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.801 | 27.317 | 7.965 | 90.00 | 113.58 | 90.00 | -484.012 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 3.649 | 27.419 | 7.613 | 90.00 | 111.71 | 90.00 | -75879.376 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 3.783 | 27.748 | 7.770 | 90.00 | 113.52 | 90.00 | -482.229 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.620 | 26.869 | 8.451 | 90.00 | 115.06 | 90.00 | -484.004 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.490 | 27.011 | 7.958 | 90.00 | 110.55 | 90.00 | -75879.348 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.760 | 27.386 | 7.573 | 90.00 | 111.62 | 90.00 | -482.274 eV | 0.91% | 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.