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) | 6.838 | 6.754 | 30.845 | 90.00 | 93.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.259 | 6.860 | 28.626 | 90.00 | 92.70 | 90.00 | -894.078 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 6.787 | 6.903 | 30.229 | 90.00 | 92.32 | 90.00 | -149616.742 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.884 | 6.820 | 31.047 | 90.00 | 93.01 | 90.00 | -889.462 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.504 | 6.883 | 26.686 | 90.00 | 95.33 | 90.00 | -893.496 eV | 4.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.988 | 6.878 | 28.694 | 90.00 | 95.18 | 90.00 | -149616.342 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.079 | 6.887 | 30.082 | 90.00 | 97.81 | 90.00 | -888.742 eV | 1.75% | 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.