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) | 7.603 | 14.711 | 10.524 | 90.00 | 125.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.661 | 14.083 | 10.406 | 90.00 | 125.23 | 90.00 | -655.393 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 7.538 | 14.399 | 10.352 | 90.00 | 125.50 | 90.00 | -82262.828 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 7.606 | 14.715 | 10.530 | 90.00 | 125.34 | 90.00 | -654.503 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.878 | 13.806 | 11.134 | 90.00 | 129.01 | 90.00 | -655.352 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.580 | 14.383 | 10.239 | 90.00 | 125.31 | 90.00 | -82262.809 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.652 | 14.674 | 10.588 | 90.00 | 125.70 | 90.00 | -654.454 eV | 0.29% | 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.