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) | 4.031 | 41.493 | 7.927 | 90.00 | 103.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.092 | 39.854 | 8.003 | 90.00 | 99.37 | 90.00 | -896.154 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 3.963 | 41.327 | 7.822 | 90.00 | 103.71 | 90.00 | -118101.169 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 4.067 | 41.404 | 7.999 | 90.00 | 103.63 | 90.00 | -893.974 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.099 | 39.942 | 7.895 | 90.00 | 97.28 | 90.00 | -896.233 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.907 | 41.371 | 7.847 | 90.00 | 102.32 | 90.00 | -118101.156 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.063 | 41.061 | 8.002 | 90.00 | 101.96 | 90.00 | -893.972 eV | 0.62% | 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.