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) | 14.249 | 4.645 | 18.103 | 90.00 | 119.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.997 | 4.699 | 17.614 | 90.00 | 120.00 | 90.00 | -689.866 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 14.528 | 4.423 | 18.431 | 90.00 | 122.66 | 90.00 | -97219.512 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 14.302 | 4.665 | 18.173 | 90.00 | 119.96 | 90.00 | -686.714 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.792 | 4.901 | 16.927 | 90.00 | 118.78 | 90.00 | -689.916 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.707 | 4.224 | 19.579 | 90.00 | 124.17 | 90.00 | -97219.477 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.085 | 4.144 | 20.792 | 90.00 | 125.60 | 90.00 | -686.649 eV | 5.78% | 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.