MAISE: Construction of neural network interatomic models and evolutionary structure optimization
Samad Hajinazar, A. Thorn, Ernesto D. Sandoval, Saba Kharabadze, Aleksey N. Kolmogorov
Topics & Concepts
Python (programming language)Computer scienceEvolutionary algorithmArtificial neural networkComputational scienceWorkflowFortranInteratomic potentialGlobal optimizationSource codeTheoretical computer scienceArtificial intelligenceAlgorithmMolecular dynamicsPhysicsDatabaseProgramming languageQuantum mechanicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsX-ray Diffraction in Crystallography