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) | 11.704 | 9.149 | 17.083 | 90.00 | 116.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.695 | 9.034 | 16.994 | 90.00 | 112.06 | 90.00 | -1021.425 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 11.510 | 9.293 | 17.020 | 90.00 | 116.99 | 90.00 | -180645.096 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 11.763 | 9.176 | 17.223 | 90.00 | 116.65 | 90.00 | -1015.663 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.672 | 8.985 | 16.938 | 90.00 | 113.12 | 90.00 | -1021.391 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.351 | 9.588 | 16.663 | 90.00 | 110.97 | 90.00 | -180644.678 kJ/mol | 3.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.217 | 9.411 | 16.940 | 90.00 | 111.75 | 90.00 | -1014.987 eV | 1.77% | 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.