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) | 7.407 | 13.450 | 25.800 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.368 | 13.083 | 24.718 | 90.00 | 90.00 | 90.00 | -1760.055 eV | 1.24% | Download CIF |
| MACE-OFF | Pbca (61) | 6.945 | 13.510 | 26.132 | 90.00 | 90.00 | 90.00 | -230756.221 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pbca (61) | 7.408 | 13.455 | 25.810 | 90.00 | 90.00 | 90.00 | -1757.391 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.562 | 12.944 | 24.465 | 90.00 | 90.00 | 90.00 | -1760.142 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.933 | 13.534 | 26.292 | 90.00 | 90.00 | 90.00 | -230756.041 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.342 | 13.453 | 26.375 | 90.00 | 90.00 | 90.00 | -1757.174 eV | 0.52% | 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.