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) | 11.507 | 13.192 | 9.177 | 90.00 | 95.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.445 | 13.090 | 9.037 | 90.00 | 95.71 | 90.00 | -947.311 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 11.270 | 13.054 | 9.189 | 90.00 | 97.29 | 90.00 | -124134.379 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 11.517 | 13.312 | 9.224 | 90.00 | 95.35 | 90.00 | -945.844 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.512 | 13.008 | 9.034 | 90.00 | 96.21 | 90.00 | -947.166 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.510 | 13.002 | 9.090 | 90.00 | 96.99 | 90.00 | -124134.240 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.468 | 13.424 | 9.175 | 90.00 | 95.51 | 90.00 | -945.810 eV | 0.36% | 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.