PySurf: A Framework for Database Accelerated Direct Dynamics.

ABSTRACT: The greatest restriction to the theoretical study of the dynamics of photoinduced processes is computationally expensive electronic structure calculations. Machine learning algorithms have the potential to reduce the number of these computations significantly. Here, PySurf is introduced as an innovative code framework, which is specifically designed for rapid prototyping and development tasks for data science applications in computational chemistry. It comes with powerful Plugin and Workflow engines, which allows intuitive customization for individual tasks. Data is automatically stored through the database framework, which enables additional interpolation of properties in previously evaluated regions of the conformational space. To illustrate the potential of the framework, a code for non

SUBMITTER: Menger MFSJ 

PROVIDER: S-EPMC7726901 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature