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) | 28.520 | 8.754 | 14.701 | 90.00 | 110.80 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.660 | 8.913 | 14.893 | 90.00 | 114.25 | 90.00 | -2343.879 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 28.146 | 8.533 | 14.393 | 90.00 | 110.23 | 90.00 | -273018.706 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2/c (15) | 28.567 | 8.803 | 14.740 | 90.00 | 110.82 | 90.00 | -2336.036 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.680 | 8.974 | 14.854 | 90.00 | 114.52 | 90.00 | -2343.894 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.345 | 8.559 | 14.366 | 90.00 | 111.50 | 90.00 | -273018.672 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.969 | 8.860 | 14.796 | 90.00 | 113.62 | 90.00 | -2335.515 eV | 0.83% | 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.