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) | 4.952 | 16.587 | 8.891 | 90.00 | 109.74 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.952 | 16.587 | 8.891 | 90.00 | 109.74 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.969 | 17.070 | 8.365 | 90.00 | 113.73 | 90.00 | -81114.324 kJ/mol | 1.89% | Download CIF |
| UMA | P21/c (14) | 5.001 | 16.887 | 9.011 | 90.00 | 109.26 | 90.00 | -420.089 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.952 | 16.587 | 8.891 | 90.00 | 109.74 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.010 | 17.869 | 7.760 | 90.00 | 106.88 | 90.00 | -81114.306 kJ/mol | 3.87% | Download CIF |
| GAFF+UMA | P21 (4) | 5.031 | 18.342 | 7.943 | 90.00 | 105.45 | 90.00 | -419.957 eV | 4.20% | 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.