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) | 7.056 | 8.246 | 14.354 | 90.00 | 97.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.298 | 7.984 | 15.771 | 90.00 | 112.91 | 90.00 | -551.313 eV | 4.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.961 | 8.100 | 14.183 | 90.00 | 97.41 | 90.00 | -80160.976 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 7.056 | 8.255 | 14.364 | 90.00 | 97.07 | 90.00 | -548.013 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.498 | 7.987 | 14.145 | 90.00 | 92.74 | 90.00 | -550.702 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.982 | 8.094 | 14.091 | 90.00 | 96.95 | 90.00 | -80160.984 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.066 | 8.291 | 14.202 | 90.00 | 94.17 | 90.00 | -548.018 eV | 0.56% | 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.