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) | 5.274 | 9.362 | 26.230 | 90.00 | 96.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.062 | 8.917 | 25.464 | 90.00 | 96.14 | 90.00 | -773.946 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.127 | 9.528 | 26.058 | 90.00 | 96.32 | 90.00 | -120639.743 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 5.372 | 9.566 | 26.378 | 90.00 | 96.26 | 90.00 | -771.345 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.073 | 8.791 | 25.458 | 90.00 | 97.18 | 90.00 | -774.059 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.131 | 9.501 | 25.941 | 90.00 | 96.85 | 90.00 | -120639.738 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.454 | 9.476 | 25.917 | 90.00 | 96.79 | 90.00 | -771.162 eV | 0.97% | 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.