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) | 5.504 | 10.082 | 11.340 | 90.00 | 115.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.999 | 9.861 | 10.628 | 90.00 | 112.21 | 90.00 | -393.215 eV | 3.28% | Download CIF |
| MACE-OFF | P21/c (14) | 5.213 | 10.331 | 10.564 | 90.00 | 113.55 | 90.00 | -47733.033 kJ/mol | 2.65% | Download CIF |
| UMA Best | P21/c (14) | 5.475 | 10.035 | 11.293 | 90.00 | 115.94 | 90.00 | -390.882 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.979 | 9.830 | 10.661 | 90.00 | 112.34 | 90.00 | -393.204 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.210 | 10.231 | 10.623 | 90.00 | 113.58 | 90.00 | -47733.002 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.387 | 10.044 | 11.259 | 90.00 | 114.31 | 90.00 | -390.819 eV | 0.68% | 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.