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) | 7.876 | 10.810 | 14.931 | 80.06 | 74.92 | 87.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.883 | 10.668 | 14.691 | 81.02 | 74.48 | 87.79 | -817.438 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.766 | 10.486 | 14.614 | 99.38 | 104.78 | 90.14 | -89278.580 kJ/mol | 5.90% | Download CIF |
| UMA | P-1 (2) | 7.866 | 10.672 | 14.856 | 98.97 | 105.03 | 92.28 | -814.058 eV | 5.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.055 | 10.369 | 14.646 | 80.08 | 75.02 | 87.38 | -817.424 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.800 | 10.421 | 14.686 | 99.30 | 105.13 | 90.06 | -89278.575 kJ/mol | 5.87% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.911 | 10.545 | 14.966 | 79.02 | 75.01 | 87.28 | -814.018 eV | 0.63% | 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.