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) | 11.980 | 15.047 | 17.932 | 90.00 | 101.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.092 | 15.067 | 17.651 | 90.00 | 101.83 | 90.00 | -2208.120 eV | 0.45% | Download CIF |
| MACE-OFF | C2/c (15) | 11.769 | 14.604 | 17.456 | 90.00 | 102.58 | 90.00 | -252970.445 kJ/mol | 1.29% | Download CIF |
| UMA Best | C2/c (15) | 11.983 | 15.050 | 17.936 | 90.00 | 101.94 | 90.00 | -2203.689 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.438 | 15.059 | 16.775 | 90.00 | 104.42 | 90.00 | -2209.033 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.799 | 14.658 | 17.341 | 90.00 | 102.92 | 90.00 | -252970.442 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.012 | 15.156 | 17.638 | 90.00 | 103.05 | 90.00 | -2203.618 eV | 0.54% | 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.