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) | 11.885 | 12.547 | 17.195 | 90.00 | 129.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.720 | 11.997 | 16.880 | 90.00 | 128.46 | 90.00 | -1305.342 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.339 | 11.891 | 17.013 | 90.00 | 128.94 | 90.00 | -129401.328 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 11.825 | 12.323 | 17.130 | 90.00 | 129.31 | 90.00 | -1301.947 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.347 | 12.347 | 16.788 | 90.00 | 128.24 | 90.00 | -1305.197 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.419 | 12.047 | 16.970 | 90.00 | 129.14 | 90.00 | -129401.137 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.607 | 12.287 | 17.191 | 90.00 | 129.30 | 90.00 | -1301.884 eV | 0.77% | 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.