What Is IPSuite?

Description

IPS (or Interatomic Potentials Suite) is a tool for working with Machine Learned Interatomic Potentials and constructing computational workflows which are executed at a later time. It is based on ZnTrack and thus allows for fully version controlled and reproducible workflows. Within IPS, we provide numerous Nodes for creating atomistic data, training models, analyzing predictions and performing molecular dynamics.

Using DVC as its backbone, IPS allows efficient and transparent data versioning of complex datasets. IPS is designed to simplify the creation of Machine Learned Potentials (MLPs) by providing an interface for many established MLP packages.

A Project is constructed using modular components to build the desired workflow. IPSuite partitions these workflows into so called nodes, each dedicated for one specific task. Sort of like a Jigsaw multiple nodes can be connected together in order to create complex data-flow structures.

IPSuite provides various Nodes in order to meet the needs of MPL creation and training.