matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations
Matthew L. Evans, Andrew J. Morris
Abstract
Evans et al., (2020). matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations. Journal of Open Source Software, 5(54), 2563, https://doi.org/10.21105/joss.02563
Topics & Concepts
Python (programming language)Computer scienceSoftwareDensity functional theoryThroughputProgramming languageOperating systemPhysicsQuantum mechanicsWirelessMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics