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) | 7.594 | 11.825 | 11.856 | 90.00 | 120.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.410 | 11.595 | 11.861 | 90.00 | 121.01 | 90.00 | -567.294 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 7.461 | 11.486 | 11.437 | 90.00 | 120.40 | 90.00 | -78411.672 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.574 | 11.831 | 11.850 | 90.00 | 120.72 | 90.00 | -564.092 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.353 | 9.876 | 13.718 | 90.00 | 120.60 | 90.00 | -567.558 eV | 5.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.452 | 11.452 | 11.370 | 90.00 | 120.36 | 90.00 | -78411.671 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.479 | 11.617 | 11.650 | 90.00 | 120.62 | 90.00 | -564.093 eV | 0.84% | 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.