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) | 30.928 | 9.854 | 12.958 | 90.00 | 113.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.581 | 9.697 | 12.917 | 90.00 | 114.07 | 90.00 | -2231.459 eV | 0.56% | Download CIF |
| MACE-OFF | C2/c (15) | 31.302 | 9.462 | 12.923 | 90.00 | 113.37 | 90.00 | -354628.722 kJ/mol | 0.92% | Download CIF |
| UMA Best | C2/c (15) | 30.932 | 9.855 | 12.960 | 90.00 | 113.44 | 90.00 | -2223.355 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.339 | 9.552 | 12.958 | 90.00 | 113.01 | 90.00 | -2229.950 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.383 | 9.778 | 12.601 | 90.00 | 111.45 | 90.00 | -354628.694 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.079 | 9.855 | 12.913 | 90.00 | 113.60 | 90.00 | -2223.210 eV | 0.16% | 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.