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) | 6.979 | 14.265 | 13.295 | 90.00 | 101.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.991 | 14.155 | 13.393 | 90.00 | 102.71 | 90.00 | -875.803 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 6.507 | 13.661 | 12.342 | 90.00 | 105.80 | 90.00 | -88155.139 kJ/mol | 3.44% | Download CIF |
| UMA Best | P21/c (14) | 7.045 | 14.258 | 13.360 | 90.00 | 102.03 | 90.00 | -873.993 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.068 | 14.141 | 13.172 | 90.00 | 100.81 | 90.00 | -875.692 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.898 | 14.150 | 13.095 | 90.00 | 99.79 | 90.00 | -89348.385 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.051 | 14.201 | 13.274 | 90.00 | 99.52 | 90.00 | -873.833 eV | 0.45% | 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.