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) | 6.468 | 19.514 | 13.274 | 90.00 | 112.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.331 | 19.829 | 13.292 | 90.00 | 110.89 | 90.00 | -1015.431 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.433 | 19.350 | 13.034 | 90.00 | 111.77 | 90.00 | -156310.594 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 6.487 | 19.556 | 13.297 | 90.00 | 112.23 | 90.00 | -1015.878 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.810 | 20.054 | 13.911 | 90.00 | 102.62 | 90.00 | -1015.262 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.682 | 19.834 | 13.512 | 90.00 | 101.19 | 90.00 | -156310.662 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.834 | 19.998 | 13.947 | 90.00 | 103.20 | 90.00 | -1015.597 eV | 3.73% | 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.