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) | 5.536 | 9.134 | 12.624 | 90.00 | 114.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.277 | 8.720 | 13.119 | 90.00 | 112.84 | 90.00 | -352.992 eV | 2.31% | Download CIF |
| MACE-OFF | P21/c (14) | 5.846 | 8.120 | 12.547 | 90.00 | 112.61 | 90.00 | -66899.753 kJ/mol | 3.03% | Download CIF |
| UMA Best | P21/c (14) | 5.594 | 9.266 | 12.785 | 90.00 | 114.44 | 90.00 | -352.477 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.574 | 11.780 | 7.699 | 90.00 | 101.72 | 90.00 | -352.534 eV | 15.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.631 | 11.327 | 8.038 | 90.00 | 111.62 | 90.00 | -66899.304 kJ/mol | 13.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.093 | 11.282 | 9.027 | 90.00 | 103.53 | 90.00 | -352.034 eV | 11.33% | 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.