About

Welcome to Matgen, an open platform integrated with high-performance computing, automatic workflow and repository for novel material discovery and generation. Material data explorations and online calculation by workflow or interactive visual interface are provided.

Database Statistics

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Molten Salt Properties
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Metal-Organic Structures
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Inorganic DFT Data
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Solid Electrolytes Structures

Workflow

1. DFT Workflow:

A comprehensive workflow includes the properties of electrical, magnetic, elastic, optical (in development) properties for inorganic crystal materials.

- Initialize Workflow_Inputs GeometryOptimization POSCARPOTCAR KPOINTS StaticCalculation MagneticCalculation ElasticCalculation CONTCARPOTCARPOTCARCONTCARCONTCARPOTCAR BandStructureCalculation DensityOfStatesCalculation OpticalCalculation CONTCARPOTCARPOTCARCONTCARPOTCAROUTCAR BandStructure DOSCAREIGENVALKPOINTS DensityOfStates DOSCAR OpticalProperties runvasp.xmlOUTCAR MagneticProperties ElasticProperties OUTCAROUTCAR- Database Workflow_Outputs Magnetic_Testing INCARPOSCARPOTCARKPOINTSINCAR

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Acknowledgement

For first-principles calculations, we are grateful to Professor Wenqing Zhang and Professor Jiong Yang for providing about 15,000 structural calculation data and related workflow scripts.