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) | 10.978 | 10.006 | 18.488 | 90.00 | 97.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.679 | 10.141 | 18.378 | 90.00 | 98.38 | 90.00 | -1387.803 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.888 | 10.026 | 18.381 | 90.00 | 98.38 | 90.00 | -164798.569 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 11.023 | 10.050 | 18.574 | 90.00 | 97.24 | 90.00 | -1381.663 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.100 | 18.331 | 90.00 | 98.64 | 90.00 | -1387.834 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.742 | 10.198 | 18.397 | 90.00 | 98.80 | 90.00 | -164798.504 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.914 | 10.284 | 18.605 | 90.00 | 98.56 | 90.00 | -1381.493 eV | 0.79% | 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.