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) | 4.875 | 17.909 | 23.571 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 4.857 | 17.435 | 22.610 | 90.00 | 90.00 | 90.00 | -1468.835 eV | 1.18% | Download CIF |
| MACE-OFF | Pbca (61) | 4.858 | 17.670 | 23.223 | 90.00 | 90.00 | 90.00 | -198383.334 kJ/mol | 0.53% | Download CIF |
| UMA Best | Pbca (61) | 4.923 | 18.041 | 23.666 | 90.00 | 90.00 | 90.00 | -1459.631 eV | 0.36% | Download CIF |
| GAFF+MACE | Pbca (61) | 4.872 | 17.381 | 22.588 | 90.00 | 90.00 | 90.00 | -1468.837 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 4.883 | 17.545 | 23.196 | 90.00 | 90.00 | 90.00 | -198383.320 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.001 | 17.874 | 23.427 | 90.00 | 90.00 | 90.00 | -1459.541 eV | 0.57% | 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.