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) | 9.233 | 28.795 | 11.493 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.110 | 28.614 | 11.168 | 90.00 | 90.00 | 90.00 | -2034.833 eV | 0.80% | Download CIF |
| MACE-OFF | Pbca (61) | 8.852 | 28.715 | 11.173 | 90.00 | 90.00 | 90.00 | -203032.251 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pbca (61) | 9.207 | 28.830 | 11.393 | 90.00 | 90.00 | 90.00 | -2029.167 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.544 | 29.043 | 11.607 | 90.00 | 90.00 | 90.00 | -2033.574 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.134 | 29.349 | 11.631 | 90.00 | 90.00 | 90.00 | -203031.891 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.640 | 29.308 | 11.696 | 90.00 | 90.00 | 90.00 | -2028.412 eV | 1.66% | 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.