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) | 6.960 | 12.860 | 16.316 | 90.00 | 102.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.314 | 12.895 | 15.266 | 90.00 | 98.39 | 90.00 | -982.617 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.825 | 12.694 | 15.671 | 90.00 | 100.07 | 90.00 | -113877.159 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 6.972 | 12.912 | 16.281 | 90.00 | 101.59 | 90.00 | -978.925 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.702 | 12.658 | 14.701 | 90.00 | 90.27 | 90.00 | -982.362 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.960 | 12.671 | 15.321 | 90.00 | 96.34 | 90.00 | -113877.152 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.963 | 12.847 | 15.773 | 90.00 | 99.61 | 90.00 | -979.031 eV | 0.80% | 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.