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) | 9.795 | 23.663 | 15.690 | 90.00 | 112.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.778 | 23.572 | 15.641 | 90.00 | 112.62 | 90.00 | -2202.530 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.364 | 22.874 | 15.518 | 90.00 | 112.70 | 90.00 | -220421.997 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 9.793 | 23.661 | 15.697 | 90.00 | 112.63 | 90.00 | -2194.334 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.723 | 23.193 | 15.288 | 90.00 | 107.50 | 90.00 | -2202.162 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.329 | 22.928 | 15.087 | 90.00 | 105.69 | 90.00 | -220421.783 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.616 | 23.377 | 15.159 | 90.00 | 106.75 | 90.00 | -2193.979 eV | 1.61% | 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.