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) | 9.202 | 8.445 | 27.273 | 90.00 | 93.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.032 | 8.191 | 27.336 | 90.00 | 95.54 | 90.00 | -1312.094 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 8.938 | 8.137 | 27.100 | 90.00 | 95.55 | 90.00 | -155609.201 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.139 | 8.338 | 27.516 | 90.00 | 94.57 | 90.00 | -1308.294 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.099 | 8.110 | 26.645 | 90.00 | 90.80 | 90.00 | -1312.805 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.874 | 8.327 | 26.143 | 90.00 | 90.50 | 90.00 | -155609.139 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.915 | 8.408 | 26.631 | 90.00 | 90.62 | 90.00 | -1308.169 eV | 1.28% | 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.