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) | 17.211 | 9.604 | 25.542 | 90.00 | 109.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.285 | 9.351 | 24.967 | 90.00 | 109.72 | 90.00 | -2681.629 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 17.082 | 9.506 | 25.446 | 90.00 | 109.24 | 90.00 | -286787.075 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 17.215 | 9.606 | 25.547 | 90.00 | 109.46 | 90.00 | -2672.295 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.287 | 9.349 | 24.925 | 90.00 | 109.54 | 90.00 | -2681.629 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.092 | 9.389 | 25.256 | 90.00 | 109.36 | 90.00 | -286787.122 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.036 | 9.740 | 25.369 | 90.00 | 107.54 | 90.00 | -2671.827 eV | 0.70% | 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.