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) | 15.361 | 8.612 | 28.608 | 90.00 | 97.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.165 | 8.568 | 28.356 | 90.00 | 97.08 | 90.00 | -2581.749 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 15.186 | 8.451 | 28.338 | 90.00 | 97.44 | 90.00 | -278361.805 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 15.363 | 8.613 | 28.614 | 90.00 | 97.16 | 90.00 | -2577.616 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.072 | 8.581 | 28.182 | 90.00 | 97.38 | 90.00 | -2582.588 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.331 | 8.853 | 28.666 | 90.00 | 98.01 | 90.00 | -278361.265 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.443 | 9.103 | 28.678 | 90.00 | 97.44 | 90.00 | -2576.863 eV | 2.01% | 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.