Crystal structure prediction by combining graph network and optimization algorithm was written by Cheng, Guanjian;Gong, Xin-Gao;Yin, Wan-Jian. And the article was included in Nature Communications in 2022.Safety of Lithium chloride The following contents are mentioned in the article:
Crystal structure prediction is a long-standing challenge in condensed matter and chem. science. Here we report a machine-learning approach for crystal structure prediction, in which a graph network (GN) is employed to establish a correlation model between the crystal structure and formation enthalpies at the given database, and an optimization algorithm (OA) is used to accelerate the search for crystal structure with lowest formation enthalpy. The framework of the utilized approach (a database + a GN model + an optimization algorithm) is flexible. We implemented two benchmark databases, i.e., the open quantum materials database (OQMD) and Matbench (MatB), and three OAs, i.e., random searching (RAS), particle-swarm optimization (PSO) and Bayesian optimization (BO), that can predict crystal structures at a given number of atoms in a periodic cell. The comparative studies show that the GN model trained on MatB combined with BO, i.e., GN(MatB)-BO, exhibit the best performance for predicting crystal structures of 29 typical compounds with a computational cost three orders of magnitude less than that required for conventional approaches screening structures through d. functional theory calculation The flexible framework in combination with a materials database, a graph network, and an optimization algorithm may open new avenues for data-driven crystal structural predictions. This study involved multiple reactions and reactants, such as Lithium chloride (cas: 7447-41-8Safety of Lithium chloride).
Lithium chloride (cas: 7447-41-8) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Alkyl chlorides are versatile building blocks in organic chemistry. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available.Safety of Lithium chloride
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics