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) | 18.409 | 7.714 | 22.493 | 90.00 | 109.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.979 | 7.425 | 22.717 | 90.00 | 109.13 | 90.00 | -2058.835 eV | 1.21% | Download CIF |
| MACE-OFF | C2/c (15) | 17.670 | 7.505 | 22.146 | 90.00 | 110.32 | 90.00 | -215650.155 kJ/mol | 1.45% | Download CIF |
| UMA | C2/c (15) | 18.170 | 7.674 | 22.500 | 90.00 | 109.57 | 90.00 | -2050.167 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.987 | 7.438 | 22.696 | 90.00 | 109.31 | 90.00 | -2058.828 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.719 | 7.507 | 22.081 | 90.00 | 110.69 | 90.00 | -215650.160 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 18.294 | 7.706 | 22.329 | 90.00 | 109.95 | 90.00 | -2049.964 eV | 0.28% | 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.