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) | 9.773 | 13.471 | 9.499 | 90.00 | 108.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.781 | 13.512 | 9.531 | 90.00 | 109.47 | 90.00 | -783.411 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 9.530 | 13.521 | 9.464 | 90.00 | 108.96 | 90.00 | -99304.761 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 9.777 | 13.484 | 9.502 | 90.00 | 108.69 | 90.00 | -780.381 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.890 | 13.357 | 9.677 | 90.00 | 111.72 | 90.00 | -783.421 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.554 | 13.442 | 9.513 | 90.00 | 109.41 | 90.00 | -99304.770 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.814 | 13.349 | 9.548 | 90.00 | 108.67 | 90.00 | -780.294 eV | 0.31% | 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.