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) | 13.869 | 5.589 | 14.903 | 90.00 | 118.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.257 | 5.464 | 14.626 | 90.00 | 120.02 | 90.00 | -663.757 eV | 1.32% | Download CIF |
| MACE-OFF Best | P21/c (14) | 13.826 | 5.520 | 14.888 | 90.00 | 120.16 | 90.00 | -102130.535 kJ/mol | 0.45% | Download CIF |
| UMA | P21/c (14) | 13.981 | 5.639 | 15.154 | 90.00 | 118.50 | 90.00 | -659.564 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.248 | 5.469 | 14.461 | 90.00 | 119.54 | 90.00 | -663.994 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.586 | 5.748 | 14.821 | 90.00 | 121.15 | 90.00 | -102130.554 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.370 | 5.959 | 15.207 | 90.00 | 119.37 | 90.00 | -659.514 eV | 2.15% | 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.