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) | 7.322 | 16.329 | 14.993 | 90.00 | 114.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.045 | 15.721 | 14.518 | 90.00 | 114.67 | 90.00 | -1024.338 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 6.978 | 15.883 | 14.560 | 90.00 | 113.76 | 90.00 | -122644.909 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 7.192 | 16.181 | 14.917 | 90.00 | 114.75 | 90.00 | -1019.941 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.230 | 15.889 | 13.720 | 90.00 | 110.90 | 90.00 | -1024.501 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.202 | 16.160 | 13.759 | 90.00 | 111.99 | 90.00 | -122644.772 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.388 | 16.353 | 14.004 | 90.00 | 112.20 | 90.00 | -1019.489 eV | 1.51% | 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.