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 | Pbca (61) | 12.461 | 19.863 | 14.459 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.887 | 19.609 | 13.519 | 90.00 | 90.00 | 90.00 | -2314.789 eV | 2.06% | Download CIF |
| MACE-OFF | Pbca (61) | 12.102 | 19.765 | 14.274 | 90.00 | 90.00 | 90.00 | -277964.648 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pbca (61) | 12.295 | 19.910 | 14.402 | 90.00 | 90.00 | 90.00 | -2290.144 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.946 | 19.568 | 13.412 | 90.00 | 90.00 | 90.00 | -2314.801 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.082 | 19.626 | 14.172 | 90.00 | 90.00 | 90.00 | -277964.822 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.355 | 19.726 | 14.361 | 90.00 | 90.00 | 90.00 | -2290.018 eV | 0.37% | 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.