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) | 15.109 | 6.426 | 17.139 | 90.00 | 114.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.146 | 6.395 | 17.089 | 90.00 | 113.90 | 90.00 | -1014.333 eV | 0.21% | Download CIF |
| MACE-OFF | P21/c (14) | 14.896 | 6.347 | 17.009 | 90.00 | 114.32 | 90.00 | -119932.376 kJ/mol | 0.57% | Download CIF |
| UMA | P21/c (14) | 15.135 | 6.456 | 17.189 | 90.00 | 114.38 | 90.00 | -1011.871 eV | 0.16% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 15.083 | 6.426 | 17.076 | 90.00 | 113.87 | 90.00 | -1014.253 eV | 0.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.896 | 6.347 | 17.009 | 90.00 | 114.32 | 90.00 | -119932.376 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.135 | 6.456 | 17.189 | 90.00 | 114.38 | 90.00 | -1011.871 eV | 0.16% | 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.