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) | 10.465 | 20.768 | 13.390 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.508 | 21.805 | 13.345 | 90.00 | 90.00 | 90.00 | -1924.385 eV | 2.41% | Download CIF |
| MACE-OFF | Pbca (61) | 9.874 | 20.473 | 13.200 | 90.00 | 90.00 | 90.00 | -228632.183 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pbca (61) | 10.275 | 20.792 | 13.376 | 90.00 | 90.00 | 90.00 | -1918.835 eV | 0.34% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.511 | 21.798 | 13.344 | 90.00 | 90.00 | 90.00 | -1924.384 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.744 | 20.868 | 13.197 | 90.00 | 90.00 | 90.00 | -228632.177 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.007 | 21.313 | 13.426 | 90.00 | 90.00 | 90.00 | -1918.810 eV | 1.21% | 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.