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) | 14.241 | 7.441 | 19.433 | 90.00 | 131.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.864 | 7.773 | 18.837 | 90.00 | 128.37 | 90.00 | -1014.379 eV | 3.16% | Download CIF |
| MACE-OFF | P21/c (14) | 13.821 | 6.876 | 18.428 | 90.00 | 129.68 | 90.00 | -117506.416 kJ/mol | 2.79% | Download CIF |
| UMA | P21/c (14) | 14.007 | 7.648 | 19.368 | 90.00 | 131.31 | 90.00 | -1008.891 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.139 | 7.137 | 18.874 | 90.00 | 129.72 | 90.00 | -1017.988 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.143 | 7.261 | 18.785 | 90.00 | 131.25 | 90.00 | -118445.594 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.241 | 7.441 | 19.433 | 90.00 | 131.49 | 90.00 | - | 0.00% | 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.