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) | 21.628 | 6.873 | 21.792 | 90.00 | 115.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.260 | 7.161 | 21.403 | 90.00 | 112.53 | 90.00 | -1999.453 eV | 3.08% | Download CIF |
| MACE-OFF | C2/c (15) | 21.088 | 6.649 | 21.489 | 90.00 | 114.88 | 90.00 | -228063.536 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 21.493 | 6.797 | 21.879 | 90.00 | 115.44 | 90.00 | -1989.051 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.158 | 6.956 | 21.420 | 90.00 | 112.86 | 90.00 | -1999.012 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.936 | 6.622 | 21.578 | 90.00 | 113.71 | 90.00 | -228063.362 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.522 | 6.769 | 21.775 | 90.00 | 113.88 | 90.00 | -1988.821 eV | 0.49% | 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.