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) | 24.411 | 5.637 | 18.558 | 90.00 | 111.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.180 | 5.608 | 18.491 | 90.00 | 111.72 | 90.00 | -1529.264 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 23.748 | 5.437 | 18.334 | 90.00 | 111.26 | 90.00 | -174136.008 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 24.415 | 5.638 | 18.566 | 90.00 | 111.51 | 90.00 | -1524.979 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.632 | 5.801 | 18.213 | 90.00 | 111.85 | 90.00 | -1529.216 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.347 | 5.825 | 17.893 | 90.00 | 111.50 | 90.00 | -174135.655 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.661 | 5.853 | 17.961 | 90.00 | 111.26 | 90.00 | -1524.829 eV | 1.71% | 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.