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) | 20.033 | 5.188 | 14.669 | 90.00 | 92.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.349 | 4.660 | 14.496 | 90.00 | 90.47 | 90.00 | -1061.982 eV | 3.19% | Download CIF |
| MACE-OFF | P21/c (14) | 18.062 | 4.596 | 13.523 | 90.00 | 99.37 | 90.00 | -101119.790 kJ/mol | 5.46% | Download CIF |
| UMA | P21/c (14) | 19.906 | 5.177 | 14.544 | 90.00 | 92.92 | 90.00 | -1057.101 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.123 | 4.988 | 14.295 | 90.00 | 91.18 | 90.00 | -1061.787 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.608 | 5.094 | 14.349 | 90.00 | 93.16 | 90.00 | -102462.021 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 19.970 | 5.164 | 14.572 | 90.00 | 92.79 | 90.00 | -1057.112 eV | 0.25% | 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.