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 | P-1 (2) | 7.862 | 14.893 | 14.896 | 85.45 | 88.38 | 85.27 | - | - | Download CIF |
| MACE | P-1 (2) | 8.067 | 14.026 | 14.614 | 80.23 | 84.72 | 85.07 | -1134.358 eV | 2.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.755 | 14.660 | 14.799 | 84.75 | 84.93 | 88.49 | -136967.696 kJ/mol | 1.28% | Download CIF |
| UMA | P-1 (2) | 7.872 | 14.903 | 14.916 | 85.31 | 85.24 | 88.37 | -1132.511 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.781 | 14.419 | 14.656 | 84.58 | 87.00 | 84.99 | -1133.667 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.698 | 14.624 | 14.714 | 85.05 | 89.04 | 83.50 | -136967.768 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.833 | 14.852 | 14.969 | 85.14 | 88.74 | 83.66 | -1132.468 eV | 0.40% | 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.