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) | 11.051 | 14.468 | 8.552 | 90.00 | 91.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.029 | 14.353 | 8.302 | 90.00 | 90.19 | 90.00 | -954.162 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 10.752 | 14.282 | 8.153 | 90.00 | 93.88 | 90.00 | -89835.614 kJ/mol | 1.71% | Download CIF |
| UMA | P21/c (14) | 10.979 | 14.554 | 8.296 | 90.00 | 92.64 | 90.00 | -950.923 eV | 0.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.074 | 14.484 | 8.171 | 90.00 | 90.01 | 90.00 | -954.094 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.913 | 14.454 | 8.017 | 90.00 | 92.30 | 90.00 | -89835.540 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.035 | 14.492 | 8.256 | 90.00 | 91.12 | 90.00 | -950.919 eV | 0.64% | 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.