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) | 11.620 | 15.380 | 7.668 | 90.00 | 105.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.358 | 14.721 | 7.163 | 90.00 | 104.62 | 90.00 | -827.404 eV | 2.31% | Download CIF |
| MACE-OFF | P21/c (14) | 11.293 | 15.102 | 7.425 | 90.00 | 103.33 | 90.00 | -105328.003 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 11.472 | 15.275 | 7.605 | 90.00 | 104.89 | 90.00 | -823.054 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.734 | 14.246 | 7.215 | 90.00 | 105.37 | 90.00 | -827.392 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.922 | 13.679 | 7.594 | 90.00 | 106.09 | 90.00 | -105327.815 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.168 | 14.062 | 7.667 | 90.00 | 106.63 | 90.00 | -822.797 eV | 2.28% | 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.