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) | 11.231 | 7.745 | 14.041 | 90.00 | 102.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.636 | 7.756 | 13.463 | 90.00 | 105.03 | 90.00 | -792.910 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 10.883 | 7.401 | 13.527 | 90.00 | 102.83 | 90.00 | -79172.280 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 11.191 | 7.719 | 13.947 | 90.00 | 102.36 | 90.00 | -791.960 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.585 | 7.698 | 13.703 | 90.00 | 103.64 | 90.00 | -792.686 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.761 | 7.392 | 13.748 | 90.00 | 104.19 | 90.00 | -79172.252 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.004 | 7.576 | 13.907 | 90.00 | 103.15 | 90.00 | -791.950 eV | 0.92% | 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.