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) | 9.053 | 27.630 | 8.321 | 90.00 | 113.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.825 | 26.701 | 8.039 | 90.00 | 112.99 | 90.00 | -1205.634 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.777 | 26.991 | 8.002 | 90.00 | 112.37 | 90.00 | -145264.393 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 8.986 | 27.533 | 8.306 | 90.00 | 113.40 | 90.00 | -1199.629 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.847 | 26.624 | 8.050 | 90.00 | 113.01 | 90.00 | -1205.621 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.809 | 26.679 | 7.994 | 90.00 | 111.72 | 90.00 | -145264.364 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.959 | 27.430 | 8.175 | 90.00 | 113.18 | 90.00 | -1199.794 eV | 0.61% | 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.