DeePKS-kit: A package for developing machine learning-based chemically accurate energy and density functional models
Yixiao Chen, Linfeng Zhang, Han Wang, E Weinan
Topics & Concepts
Python (programming language)Computer scienceArtificial neural networkSoftwareComputational scienceArtificial intelligenceMachine learningAlgorithmProgramming languageMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics