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) | 9.936 | 12.277 | 12.610 | 90.00 | 116.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.037 | 12.051 | 12.048 | 90.00 | 118.13 | 90.00 | -810.966 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.641 | 11.426 | 12.566 | 90.00 | 117.10 | 90.00 | -150434.629 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 10.000 | 12.333 | 12.665 | 90.00 | 116.69 | 90.00 | -806.447 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.485 | 11.554 | 11.701 | 90.00 | 116.40 | 90.00 | -811.017 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.828 | 11.263 | 12.431 | 90.00 | 116.50 | 90.00 | -150434.614 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.457 | 11.861 | 12.410 | 90.00 | 114.68 | 90.00 | -806.314 eV | 1.89% | 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.