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) | 3.684 | 14.379 | 11.637 | 90.00 | 102.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.564 | 13.987 | 11.927 | 90.00 | 106.87 | 90.00 | -406.977 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 3.697 | 14.789 | 11.416 | 90.00 | 103.47 | 90.00 | -51723.321 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 3.684 | 14.390 | 11.638 | 90.00 | 102.32 | 90.00 | -404.734 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.544 | 14.012 | 11.867 | 90.00 | 105.34 | 90.00 | -406.986 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.703 | 14.696 | 11.450 | 90.00 | 102.56 | 90.00 | -51723.301 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.681 | 14.512 | 11.529 | 90.00 | 101.13 | 90.00 | -404.720 eV | 0.44% | 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.