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) | 6.972 | 23.736 | 9.579 | 90.00 | 122.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.828 | 23.056 | 9.734 | 90.00 | 124.50 | 90.00 | -936.438 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.969 | 23.521 | 9.529 | 90.00 | 123.70 | 90.00 | -111617.365 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21/c (14) | 7.009 | 23.755 | 9.687 | 90.00 | 123.10 | 90.00 | -931.209 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.868 | 22.816 | 9.791 | 90.00 | 124.24 | 90.00 | -936.333 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.096 | 22.740 | 9.678 | 90.00 | 123.87 | 90.00 | -111617.334 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.134 | 23.251 | 9.886 | 90.00 | 123.26 | 90.00 | -931.011 eV | 1.29% | 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.