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) | 9.753 | 27.620 | 14.128 | 90.00 | 101.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.664 | 26.281 | 14.041 | 90.00 | 102.09 | 90.00 | -2476.173 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.608 | 27.343 | 14.028 | 90.00 | 101.27 | 90.00 | -266626.147 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 9.756 | 27.624 | 14.130 | 90.00 | 101.21 | 90.00 | -2455.749 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.780 | 26.027 | 13.832 | 90.00 | 100.25 | 90.00 | -2476.477 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.939 | 26.818 | 13.797 | 90.00 | 98.01 | 90.00 | -266625.896 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.064 | 27.234 | 13.943 | 90.00 | 98.31 | 90.00 | -2455.273 eV | 1.25% | 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.