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) | 9.166 | 22.989 | 11.601 | 90.00 | 128.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.866 | 22.005 | 11.604 | 90.00 | 124.31 | 90.00 | -1300.251 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 9.026 | 22.692 | 11.498 | 90.00 | 127.89 | 90.00 | -130874.971 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 9.169 | 22.997 | 11.606 | 90.00 | 128.00 | 90.00 | -1293.857 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.946 | 22.056 | 11.452 | 90.00 | 125.67 | 90.00 | -1300.193 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.966 | 22.797 | 11.497 | 90.00 | 127.62 | 90.00 | -130874.991 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.195 | 22.963 | 11.622 | 90.00 | 127.35 | 90.00 | -1293.679 eV | 0.16% | 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.