DScribe

DScribe is an open-source Python library for generating feature descriptors from atomic structures. It provides efficient implementations of commonly used representations in materials informatics and machine learning, such as the Coulomb matrix, SOAP (Smooth Overlap of Atomic Positions), ACSF (Atom-centered Symmetry Functions) and MBTR (Many-body Tensor Representation). By transforming atomic configurations into numerical vectors, DScribe enables the integration of machine learning models with quantum mechanical calculations, facilitating high-throughput screening and surrogate model construction.