{"repo":"cmdlab/Hetero2d","free":true,"listed":false,"github":"https://github.com/cmdlab/Hetero2d","clone":"git clone https://github.com/cmdlab/Hetero2d.git","description":"Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!","language":"Python","stars":14,"topics":["dft-calculations","2d-materials","automation","heterostructure","charge-transfer","density-of-states"],"license":"GPL-3.0","category":"workflow-automation","readme_excerpt":"Hetero2d The Hetero2d package leverages well known computational tools: pymatgen, MPInterfaces, atomate, fireworks, and custodian to perform high-throughput ab-initio calculations. Hetero2d is tailored to addressing scientific questions regarding the stability of 2D-substrate hetero-structured materials using an all-in-one workflow approach to model the hetero-structures formed by arbitrary 2D materials and substrates. The workflow creates, computes, analyzes and stores all relevant simulation parameters and results in a queryable MongoDB database that can be accessed through our API. Check out our documentation or the paper! Package Description The 2D-substrate hetero-structure workflow takes a given 2D material, 3D phase (bulk) of the 2D material, and a substrate, relaxes the structures using vdW-corrected DFT and creates hetero-structures subject to user constraints. The workflow analyzes and stores energetic stability information of various 2D hetero-structured materials to predict the feasibility of a substrate stabilizing a meta-stable 2D material Hetero2d provides automated routines for the generation of low-lattice mismatched hetero-structures for arbitrary 2D materials and substrate surfaces, the creation of van der Waals corrected density-functional theory (DFT) input files, the submission and monitoring of simulations on computing resources, the post-processing of the key parameters to compute (a) the interface interaction energy of 2D-substrate hetero-structures, ","default_branch":null,"files":null,"tree":[],"storefront":"/r/cmdlab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/cmdlab/Hetero2d/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}