Welcome to Orchestrator’s Documentation!¶

The Orchestrator is an extensible and modular python framework developed as part of a Laboratory Directed Research and Development (LDRD) Strategic Initiaive at Lawrence Livermore National Lab. It aims to streamline the complex workflows of building, training, and analyzing Interatomic Potentials (IAPs) alongside the execution and analysis of large scale MD simulations made possible by these IAPs to answer fundamental scientific questions.

Our goal is to empower researchers to more efficiently and effectively utilize the diverse tools and approaches in this space by encoding techniques and expertise into our software. We provide a common interface to numerous codes alongside unique functionality to reduce human time spent on the integration process.

Check out the Introduction section to get started!