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) | 8.814 | 9.514 | 18.291 | 90.00 | 108.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.751 | 9.341 | 18.738 | 90.00 | 115.74 | 90.00 | -931.754 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.494 | 9.535 | 17.910 | 90.00 | 107.94 | 90.00 | -124114.637 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 8.603 | 9.574 | 18.064 | 90.00 | 106.94 | 90.00 | -927.425 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.361 | 9.791 | 18.442 | 90.00 | 116.22 | 90.00 | -931.843 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.321 | 9.737 | 17.806 | 90.00 | 108.13 | 90.00 | -124114.599 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.444 | 9.810 | 17.963 | 90.00 | 107.16 | 90.00 | -927.441 eV | 1.64% | 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.