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) | 24.087 | 7.030 | 13.627 | 90.00 | 100.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.001 | 6.874 | 12.951 | 90.00 | 100.65 | 90.00 | -1437.346 eV | 1.27% | Download CIF |
| MACE-OFF | C2/c (15) | 24.440 | 6.836 | 12.851 | 90.00 | 101.65 | 90.00 | -202728.481 kJ/mol | 1.76% | Download CIF |
| UMA Best | C2/c (15) | 23.979 | 6.960 | 13.531 | 90.00 | 100.01 | 90.00 | -1433.241 eV | 0.41% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.105 | 6.854 | 12.939 | 90.00 | 100.66 | 90.00 | -1437.343 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.447 | 6.836 | 12.837 | 90.00 | 101.87 | 90.00 | -202728.468 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.998 | 6.935 | 13.514 | 90.00 | 100.83 | 90.00 | -1433.262 eV | 0.45% | 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.