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) | 12.602 | 3.927 | 23.366 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.444 | 3.899 | 23.181 | 90.00 | 95.56 | 90.00 | -767.353 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 12.512 | 3.729 | 22.434 | 90.00 | 94.77 | 90.00 | -92989.058 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 12.613 | 3.928 | 23.380 | 90.00 | 94.83 | 90.00 | -765.060 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.009 | 4.019 | 23.251 | 90.00 | 100.42 | 90.00 | -767.543 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.605 | 3.734 | 22.332 | 90.00 | 95.96 | 90.00 | -92989.009 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.549 | 3.935 | 22.844 | 90.00 | 97.37 | 90.00 | -764.940 eV | 0.72% | 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.