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) | 3.828 | 22.081 | 16.714 | 90.00 | 103.13 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.828 | 22.081 | 16.714 | 90.00 | 103.13 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.873 | 22.007 | 15.497 | 90.00 | 100.45 | 90.00 | -129958.370 kJ/mol | 1.71% | Download CIF |
| UMA | P21/c (14) | 3.932 | 22.246 | 16.756 | 90.00 | 102.12 | 90.00 | -878.057 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.828 | 22.081 | 16.714 | 90.00 | 103.13 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.806 | 21.576 | 16.355 | 90.00 | 98.71 | 90.00 | -129958.224 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.892 | 21.869 | 17.427 | 90.00 | 101.79 | 90.00 | -877.880 eV | 1.28% | 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.