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) | 15.867 | 4.882 | 21.141 | 90.00 | 101.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.795 | 4.768 | 21.100 | 90.00 | 99.84 | 90.00 | -1054.498 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 15.566 | 4.869 | 20.069 | 90.00 | 99.53 | 90.00 | -124504.635 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 15.881 | 4.863 | 21.111 | 90.00 | 101.33 | 90.00 | -1050.748 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.813 | 4.759 | 20.877 | 90.00 | 99.22 | 90.00 | -1054.505 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.486 | 4.866 | 20.123 | 90.00 | 98.15 | 90.00 | -124504.621 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.648 | 4.889 | 20.432 | 90.00 | 98.12 | 90.00 | -1050.714 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.