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) | 11.421 | 13.305 | 15.425 | 90.00 | 124.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.468 | 12.967 | 15.006 | 90.00 | 121.50 | 90.00 | -1250.256 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.061 | 13.001 | 15.116 | 90.00 | 124.07 | 90.00 | -165274.906 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 11.417 | 13.302 | 15.425 | 90.00 | 124.38 | 90.00 | -1243.927 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.338 | 12.603 | 15.254 | 90.00 | 124.96 | 90.00 | -1250.754 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.064 | 12.919 | 15.159 | 90.00 | 125.66 | 90.00 | -165274.758 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.404 | 13.129 | 15.368 | 90.00 | 125.09 | 90.00 | -1243.781 eV | 0.37% | 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.