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) | 9.313 | 18.918 | 7.399 | 90.00 | 108.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.166 | 17.649 | 7.250 | 90.00 | 103.77 | 90.00 | -830.312 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 9.205 | 18.671 | 7.246 | 90.00 | 107.76 | 90.00 | -83322.735 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.316 | 18.915 | 7.392 | 90.00 | 108.28 | 90.00 | -827.682 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.421 | 18.466 | 6.995 | 90.00 | 109.30 | 90.00 | -829.399 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.439 | 18.753 | 7.041 | 90.00 | 109.87 | 90.00 | -83322.241 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.163 | 20.563 | 6.943 | 90.00 | 96.02 | 90.00 | -826.686 eV | 5.68% | 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.