Helpful Links¶

Code Documentation¶

• pymatgen

• FireWorks

• custodian

• Gaussian

• LAMMPS

Code Capsules¶

• MISPR workshop for high-school students: a compute capsule that stores the Python environment for the workshop and includes Jupyter notebooks for predicting various materials properties using MISPR

• NMR tutorial: a compute capsule that shows how to use the hybrid NMR workflow in MISPR to sample solvation structures from MD simulations and predict their NMR chemical shifts in a fully automated manner