DeepCalib

DeepCalib is a software package for calibrating force fields using machine learning. Here, we introduce a toolbox to calibrate microscopic force fields by analyzing the trajectories of a Brownian particle using machine learning, namely, recurrent neural networks. We demonstrate that this machine-learning approach outperforms standard methods when characterizing the force fields generated by harmonic potentials if the available data are limited. More importantly, it provides a tool to calibrate force fields in situations for which there are no standard methods, such as non-conservative and time-varying force fields. This package is ideal to calibrate complex and non-standard force fields from short trajectories, for which advanced specific methods would need to be developed on a case-by-case basis.