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) | 8.467 | 8.256 | 22.681 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.290 | 7.928 | 21.904 | 90.00 | 103.73 | 90.00 | -960.861 eV | 4.11% | Download CIF |
| MACE-OFF | P21/c (14) | 8.500 | 8.198 | 21.802 | 90.00 | 90.43 | 90.00 | -156185.411 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 8.471 | 8.257 | 22.683 | 90.00 | 90.07 | 90.00 | -955.894 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.265 | 7.794 | 23.639 | 90.00 | 102.99 | 90.00 | -959.933 eV | 4.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.346 | 8.162 | 22.062 | 90.00 | 90.16 | 90.00 | -156185.097 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.353 | 8.179 | 22.710 | 90.00 | 90.74 | 90.00 | -955.696 eV | 0.46% | 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.