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) | 12.198 | 6.272 | 15.981 | 90.00 | 119.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.187 | 5.995 | 15.829 | 90.00 | 121.44 | 90.00 | -730.568 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.763 | 6.144 | 15.790 | 90.00 | 119.88 | 90.00 | -73162.646 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 12.175 | 6.237 | 15.969 | 90.00 | 119.85 | 90.00 | -728.186 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.246 | 5.997 | 15.867 | 90.00 | 122.24 | 90.00 | -730.552 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.067 | 6.186 | 15.842 | 90.00 | 121.56 | 90.00 | -73162.545 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.303 | 6.231 | 16.020 | 90.00 | 121.05 | 90.00 | -728.139 eV | 0.41% | 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.