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) | 9.699 | 10.425 | 10.418 | 90.00 | 92.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.445 | 10.805 | 9.979 | 90.00 | 93.84 | 90.00 | -663.372 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 9.571 | 9.847 | 10.405 | 90.00 | 90.05 | 90.00 | -102131.077 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.688 | 10.427 | 10.467 | 90.00 | 92.40 | 90.00 | -659.991 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.493 | 10.768 | 10.027 | 90.00 | 95.40 | 90.00 | -663.386 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.554 | 9.863 | 10.407 | 90.00 | 90.14 | 90.00 | -102131.075 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.471 | 10.806 | 10.344 | 90.00 | 92.07 | 90.00 | -659.862 eV | 1.12% | 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.