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) | 12.209 | 14.307 | 7.418 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.224 | 13.925 | 7.433 | 90.00 | 93.02 | 90.00 | -867.683 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 12.092 | 14.249 | 7.400 | 90.00 | 92.20 | 90.00 | -109906.433 kJ/mol | 0.32% | Download CIF |
| UMA Best | P21/c (14) | 12.246 | 14.292 | 7.466 | 90.00 | 93.00 | 90.00 | -865.151 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.304 | 14.087 | 8.002 | 90.00 | 98.87 | 90.00 | -868.058 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.391 | 14.268 | 7.792 | 90.00 | 95.97 | 90.00 | -109906.343 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.517 | 14.524 | 7.948 | 90.00 | 97.60 | 90.00 | -865.046 eV | 2.83% | 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.