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) | 7.659 | 13.587 | 14.391 | 90.00 | 119.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.657 | 13.608 | 14.720 | 90.00 | 121.28 | 90.00 | -871.752 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.513 | 13.607 | 13.890 | 90.00 | 117.84 | 90.00 | -109489.992 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 7.770 | 13.700 | 14.347 | 90.00 | 119.78 | 90.00 | -869.504 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.730 | 13.656 | 14.593 | 90.00 | 121.68 | 90.00 | -871.745 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.695 | 13.895 | 13.542 | 90.00 | 119.49 | 90.00 | -109490.092 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.872 | 13.878 | 14.160 | 90.00 | 120.94 | 90.00 | -869.444 eV | 1.24% | 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.