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) | 7.967 | 14.471 | 10.127 | 90.00 | 92.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.866 | 14.212 | 10.028 | 90.00 | 92.81 | 90.00 | -799.537 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 7.889 | 14.263 | 9.847 | 90.00 | 92.52 | 90.00 | -85474.832 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 7.972 | 14.474 | 10.130 | 90.00 | 92.75 | 90.00 | -796.104 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.778 | 14.201 | 10.030 | 90.00 | 93.82 | 90.00 | -799.512 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.847 | 14.277 | 9.787 | 90.00 | 94.26 | 90.00 | -85474.829 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.970 | 14.398 | 10.116 | 90.00 | 94.57 | 90.00 | -796.030 eV | 0.28% | 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.