TrainCraft an Atomic Dataset Generator

TrainCraft is an Atomic Dataset Generator. It brings together a collection of powerful open-source tools, encompassing geometry generation, preoptimization, sampling techniques, and DFT force calculations. TrainCraft offers a user-friendly approach through a single TOML input file.

This initial version v0.0.1  focuses on the generation of datasets of molecules confined inside carbon nanotubes, but the methodology can be extended to many different systems to fulfill specific research needs.