Transferable Interatomic Potential

Transferable Interatomic Potentials (TIPs). Database and framework to test the transferability of the Moment Tensor Potentials (MTPs) for metallic alloys.

The TIPs repository was created to facilitate access to the supplemental material and datasets necessary to reproduce my results and contribute to this project. This wiki is organized into several catagories

1. Appendixes and Supplemental material.

   • Creating the catalog of unique fcc,bcc, and hcp configurations.

   • Running DFT with VASP for training and validation datasets.

   • Downloading the database of AFLOW prototypes for each potential.

   • Using the QHULL library to identify and visualize the convex hull of enthalpies.

   • Visualizing and Interpreting results with networks.

2. Tutorials and Walk-Throughs to reproduce plots and figures in this work.

   • CoV Convex Hull

   • CoNbV Convex Hull

   • CoTaV Convex Hull

   • AlCoNbV Convex Hull

   • AlCoTaV Convex Hull

3. Accessing the datasets with neccesary metadata

   • catalog datasets

   • active and full training sets

   • validation datasets

   • MTP potential files and parameters

4. Connections to previous and ongoing projects

   • Understanding MTP: visualizations and toy problems

   • Descriptors: The history of representing chemical environments

   • Nested Sampling: connections and toy problems

   • SHIPs