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) | 9.540 | 12.610 | 10.690 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.472 | 12.372 | 12.104 | 90.00 | 90.00 | 90.00 | -893.672 eV | 4.39% | Download CIF |
| MACE-OFF | Pbca (61) | 9.452 | 12.234 | 10.816 | 90.00 | 90.00 | 90.00 | -107459.148 kJ/mol | 0.85% | Download CIF |
| UMA | Pbca (61) | 9.579 | 12.497 | 10.752 | 90.00 | 90.00 | 90.00 | -890.697 eV | 0.31% | Download CIF |
| GAFF+MACE Best | Pbca (61) | 9.480 | 12.553 | 10.750 | 90.00 | 90.00 | 90.00 | -892.848 eV | 0.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.413 | 12.338 | 10.776 | 90.00 | 90.00 | 90.00 | -107459.096 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.673 | 12.715 | 10.821 | 90.00 | 90.00 | 90.00 | -890.683 eV | 0.58% | 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.