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) | 7.214 | 13.344 | 12.553 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.932 | 13.259 | 12.500 | 90.00 | 103.75 | 90.00 | -759.340 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 6.953 | 12.976 | 12.381 | 90.00 | 99.03 | 90.00 | -101045.283 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 7.198 | 13.326 | 12.511 | 90.00 | 102.46 | 90.00 | -755.915 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.793 | 13.403 | 12.463 | 90.00 | 102.10 | 90.00 | -759.340 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.943 | 12.977 | 12.393 | 90.00 | 98.97 | 90.00 | -101045.284 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.232 | 13.346 | 12.284 | 90.00 | 102.32 | 90.00 | -755.858 eV | 0.42% | 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.