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) | 8.088 | 9.809 | 14.999 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.796 | 9.541 | 14.535 | 90.00 | 93.84 | 90.00 | -806.993 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.954 | 9.366 | 14.905 | 90.00 | 94.13 | 90.00 | -89495.503 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.090 | 9.812 | 15.005 | 90.00 | 93.54 | 90.00 | -801.563 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.732 | 9.632 | 14.446 | 90.00 | 94.52 | 90.00 | -807.001 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.004 | 9.305 | 14.877 | 90.00 | 93.52 | 90.00 | -89495.504 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.127 | 9.721 | 14.772 | 90.00 | 93.47 | 90.00 | -801.564 eV | 0.49% | 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.