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) | 11.142 | 7.522 | 25.148 | 90.00 | 97.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.375 | 7.426 | 24.343 | 90.00 | 95.19 | 90.00 | -1405.853 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 10.939 | 7.442 | 24.752 | 90.00 | 97.83 | 90.00 | -147586.222 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 11.146 | 7.524 | 25.153 | 90.00 | 97.14 | 90.00 | -1400.838 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.466 | 7.334 | 24.574 | 90.00 | 93.85 | 90.00 | -1405.860 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.237 | 7.407 | 24.412 | 90.00 | 92.67 | 90.00 | -147585.990 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.479 | 7.411 | 24.870 | 90.00 | 93.09 | 90.00 | -1400.377 eV | 1.31% | 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.