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) | 9.679 | 16.306 | 11.921 | 90.00 | 106.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.777 | 15.588 | 11.526 | 90.00 | 107.16 | 90.00 | -1214.586 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 9.311 | 15.759 | 11.916 | 90.00 | 106.48 | 90.00 | -133193.655 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 9.626 | 16.247 | 11.891 | 90.00 | 106.16 | 90.00 | -1209.367 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.851 | 15.476 | 11.558 | 90.00 | 108.22 | 90.00 | -1214.620 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.316 | 15.762 | 11.914 | 90.00 | 107.36 | 90.00 | -133193.626 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.541 | 16.126 | 11.903 | 90.00 | 106.94 | 90.00 | -1209.258 eV | 0.52% | 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.