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) | 19.296 | 8.689 | 19.879 | 90.00 | 91.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.302 | 8.469 | 20.328 | 90.00 | 91.37 | 90.00 | -2260.899 eV | 0.81% | Download CIF |
| MACE-OFF | C2/c (15) | 18.719 | 8.686 | 19.634 | 90.00 | 91.77 | 90.00 | -252946.160 kJ/mol | 0.76% | Download CIF |
| UMA Best | C2/c (15) | 19.296 | 8.689 | 19.879 | 90.00 | 91.25 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.771 | 8.516 | 18.841 | 90.00 | 93.97 | 90.00 | -2260.876 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.206 | 8.617 | 19.326 | 90.00 | 90.16 | 90.00 | -252946.045 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.801 | 8.641 | 18.609 | 90.00 | 93.06 | 90.00 | -2250.636 eV | 2.62% | 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.