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 | P41212 (92) | 7.689 | 7.689 | 54.361 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 7.595 | 7.595 | 54.261 | 90.00 | 90.00 | 90.00 | -2155.132 eV | 0.44% | Download CIF |
| MACE-OFF | P41212 (92) | 7.619 | 7.619 | 53.538 | 90.00 | 90.00 | 90.00 | -259978.350 kJ/mol | 0.56% | Download CIF |
| UMA Best | P41212 (92) | 7.724 | 7.724 | 54.701 | 90.00 | 90.00 | 90.00 | -2147.206 eV | 0.26% | Download CIF |
| GAFF+MACE | P41212 (92) | 7.611 | 7.611 | 53.759 | 90.00 | 90.00 | 90.00 | -2155.205 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 7.633 | 7.633 | 52.973 | 90.00 | 90.00 | 90.00 | -259978.326 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P41212 (92) | 7.741 | 7.741 | 54.147 | 90.00 | 90.00 | 90.00 | -2147.051 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.