Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.
As reviewed in meeting, the current result of producing potential along with plotting the 3d surface of potentials are validated, submit for review and merge to master branch.
As reviewed in meeting, the current result of producing potential along with plotting the 3d surface of potentials are validated, submit for review and merge to master branch.