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) | 10.749 | 21.165 | 6.075 | 90.00 | 105.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.676 | 20.842 | 5.512 | 90.00 | 103.75 | 90.00 | -888.975 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.692 | 20.627 | 5.956 | 90.00 | 104.88 | 90.00 | -124008.203 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 10.724 | 21.139 | 6.073 | 90.00 | 105.21 | 90.00 | -882.537 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.695 | 20.765 | 5.514 | 90.00 | 103.70 | 90.00 | -888.981 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.620 | 20.363 | 5.937 | 90.00 | 103.36 | 90.00 | -124008.250 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.646 | 21.041 | 6.092 | 90.00 | 104.11 | 90.00 | -882.513 eV | 0.39% | 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.