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 | P21/c (14) | 6.409 | 26.654 | 7.513 | 90.00 | 114.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.191 | 25.032 | 7.378 | 90.00 | 112.15 | 90.00 | -785.959 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 6.272 | 26.078 | 7.166 | 90.00 | 113.42 | 90.00 | -93563.722 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 6.396 | 26.475 | 7.471 | 90.00 | 115.30 | 90.00 | -780.992 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.107 | 25.904 | 7.214 | 90.00 | 112.11 | 90.00 | -785.757 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.210 | 26.256 | 7.221 | 90.00 | 114.09 | 90.00 | -93563.673 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.285 | 26.553 | 7.357 | 90.00 | 115.11 | 90.00 | -780.945 eV | 0.75% | 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.