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) | 12.948 | 15.316 | 11.514 | 90.00 | 115.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.732 | 15.271 | 11.332 | 90.00 | 114.16 | 90.00 | -1415.906 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.584 | 15.173 | 11.276 | 90.00 | 114.92 | 90.00 | -157947.604 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 12.948 | 15.323 | 11.514 | 90.00 | 115.52 | 90.00 | -1410.093 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.613 | 15.290 | 11.307 | 90.00 | 112.89 | 90.00 | -1415.927 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.479 | 15.202 | 11.339 | 90.00 | 115.07 | 90.00 | -157947.602 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.714 | 15.394 | 11.569 | 90.00 | 115.23 | 90.00 | -1410.090 eV | 0.49% | 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.