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) | 6.892 | 22.867 | 8.073 | 90.00 | 98.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.861 | 22.759 | 7.950 | 90.00 | 96.31 | 90.00 | -814.082 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 6.673 | 22.443 | 8.056 | 90.00 | 101.02 | 90.00 | -103448.146 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 6.735 | 22.859 | 8.059 | 90.00 | 98.62 | 90.00 | -810.043 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.850 | 22.705 | 7.993 | 90.00 | 96.78 | 90.00 | -814.087 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.610 | 22.465 | 8.147 | 90.00 | 101.79 | 90.00 | -103448.122 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.691 | 22.993 | 8.169 | 90.00 | 99.93 | 90.00 | -810.004 eV | 0.91% | 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.