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 | C2/c (15) | 21.841 | 13.887 | 11.976 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.486 | 13.686 | 11.545 | 90.00 | 96.91 | 90.00 | -2327.481 eV | 2.20% | Download CIF |
| MACE-OFF | C2/c (15) | 20.856 | 13.619 | 11.820 | 90.00 | 94.22 | 90.00 | -237354.829 kJ/mol | 1.36% | Download CIF |
| UMA Best | C2/c (15) | 21.502 | 13.814 | 11.933 | 90.00 | 94.32 | 90.00 | -2317.067 eV | 0.49% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.221 | 13.785 | 11.400 | 90.00 | 97.99 | 90.00 | -2327.791 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.583 | 13.668 | 11.725 | 90.00 | 94.54 | 90.00 | -237354.951 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.455 | 13.761 | 11.853 | 90.00 | 93.32 | 90.00 | -2316.765 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.