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) | 7.989 | 10.696 | 25.802 | 90.00 | 100.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.952 | 10.408 | 24.825 | 90.00 | 97.38 | 90.00 | -1442.423 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.638 | 10.663 | 25.333 | 90.00 | 98.59 | 90.00 | -143290.027 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.985 | 10.697 | 25.782 | 90.00 | 100.63 | 90.00 | -1438.306 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.697 | 8.975 | 26.403 | 90.00 | 110.52 | 90.00 | -1441.099 eV | 7.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.706 | 9.433 | 25.473 | 90.00 | 107.69 | 90.00 | -143290.263 kJ/mol | 4.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.876 | 8.753 | 26.539 | 90.00 | 111.41 | 90.00 | -1437.785 eV | 8.44% | 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.