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) | 7.532 | 13.278 | 23.710 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.464 | 13.140 | 23.388 | 90.00 | 90.00 | 90.00 | -1558.969 eV | 0.55% | Download CIF |
| MACE-OFF | Pbca (61) | 7.243 | 13.347 | 23.771 | 90.00 | 90.00 | 90.00 | -178664.062 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pbca (61) | 7.533 | 13.281 | 23.717 | 90.00 | 90.00 | 90.00 | -1556.712 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.468 | 13.141 | 23.260 | 90.00 | 90.00 | 90.00 | -1558.976 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.899 | 13.921 | 24.364 | 90.00 | 90.00 | 90.00 | -178664.290 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.071 | 13.820 | 24.566 | 90.00 | 90.00 | 90.00 | -1556.480 eV | 2.30% | 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.