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) | 10.572 | 11.954 | 11.222 | 90.00 | 108.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.041 | 11.768 | 11.468 | 90.00 | 109.13 | 90.00 | -926.769 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.264 | 11.917 | 10.573 | 90.00 | 107.17 | 90.00 | -93477.778 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 10.575 | 11.956 | 11.224 | 90.00 | 108.12 | 90.00 | -924.111 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.235 | 12.112 | 11.081 | 90.00 | 112.44 | 90.00 | -926.430 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.592 | 11.888 | 10.787 | 90.00 | 113.17 | 90.00 | -93477.604 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.689 | 12.126 | 10.938 | 90.00 | 113.00 | 90.00 | -924.008 eV | 1.30% | 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.