Module for ab initio structure evolution (MAISE) is an open-source package for materials modeling and prediction. The code’s main feature is an automated generation of neural network (NN) interatomic
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentio
Databases for all data related to the article: "Challenges for Kinetics Predictions via Neural Network Potentials: a Wilkinson’s catalyst case" Each dataset was created with ASE db, and can be explore
