PyXtal_FF

The aim of PyXtalFF project is to provide an automated computational infrastructure to train the interatomic potentials for inorganic periodic systems from high-end quantum mechanical calculations.

The current version is 0.2.3 at GitHub.

Expect updates upon request by Qiang Zhu’s group at University of Nevada Las Vegas.

Content

• Installation
  • Dependencies
  • To install
• Background and Theory
  • Overall Framework
  • Atomic Descriptors
  • Expression of Target Properties
  • Force Field Training
• Quick Start
• Step by Step instruction
  • Define the source of data
  • Choosing the descriptor
  • Defining your optimizer
  • Setting the NN parameters
  • Setting the linear regression models
  • Invoking the simulation
• Examples

Indices and tables

• Index
• Module Index
• Search Page