Welcome to PES-Learn’s documentation!#
Version: 1.0.0
PES-Learn is a Python library designed to fit system-specific Born-Oppenheimer potential energy surfaces using modern machine learning models. PES-Learn assists in generating datasets, and features Gaussian process, neural network, and kernel ridge regression model optimization routines. The goal is to provide high-performance models for a given dataset without requiring user expertise in machine learning.
This project is under active development and welcomes community suggestions and contributions.
Useful Links: Source Repository | Issue Tracker