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) | 5.866 | 9.372 | 28.677 | 90.00 | 100.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.800 | 9.517 | 28.559 | 90.00 | 101.11 | 90.00 | -1057.796 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 5.503 | 9.340 | 28.048 | 90.00 | 98.28 | 90.00 | -115852.523 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 5.868 | 9.376 | 28.696 | 90.00 | 100.75 | 90.00 | -1058.582 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.630 | 9.545 | 28.458 | 90.00 | 100.17 | 90.00 | -1057.669 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.514 | 9.330 | 28.234 | 90.00 | 98.09 | 90.00 | -115852.484 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.744 | 9.368 | 28.631 | 90.00 | 99.43 | 90.00 | -1058.544 eV | 0.51% | 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.