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) | 13.297 | 12.624 | 11.041 | 90.00 | 105.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.209 | 12.362 | 10.937 | 90.00 | 105.28 | 90.00 | -1165.037 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.521 | 12.923 | 10.653 | 90.00 | 103.42 | 90.00 | -126987.929 kJ/mol | 2.16% | Download CIF |
| UMA Best | P21/c (14) | 13.301 | 12.627 | 11.045 | 90.00 | 105.66 | 90.00 | -1159.705 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.522 | 12.366 | 10.748 | 90.00 | 110.32 | 90.00 | -1164.868 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.650 | 13.982 | 10.511 | 90.00 | 102.73 | 90.00 | -126987.846 kJ/mol | 4.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.855 | 13.996 | 10.855 | 90.00 | 103.70 | 90.00 | -1159.402 eV | 4.08% | 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.