biostudies-literatureKastuar SMKey Research Scheme of Henan UniversitiesLehigh University3776https://www.ebi.ac.uk/biostudies/studies/S-EPMC8904584biostudies-literatureUnknown12(1)An efficient automated toolkit for predicting the mechanical properties of materials can accelerate new materials design and discovery; this process often involves screening large configurational space in high-throughput calculations. Herein, we present the ElasTool toolkit for these applications. In particular, we use the ElasTool to study diversity of 2D materials and heterostructures including their temperature-dependent mechanical properties, and developed a machine learning algorithm for exploring predicted properties.Scientific reportsEfficient prediction of temperature-dependent elastic and mechanical properties of 2D materials.PMC8904584Lee graduate fellowship18A140024Ekuma CEKastuar SMLiu Z-falseEfficient prediction of temperature-dependent elastic and mechanical properties of 2D materials.An efficient automated toolkit for predicting the mechanical properties of materials can accelerate new materials design and discovery; this process often involves screening large configurational space in high-throughput calculations. Herein, we present the ElasTool toolkit for these applications. In particular, we use the ElasTool to study diversity of 2D materials and heterostructures including their temperature-dependent mechanical properties, and developed a machine learning algorithm for exploring predicted properties.2022-01-01T00:00:00Z2022 Mar2025-04-04T23:34:22.644Z2025-04-04T23:34:22.644ZS-EPMC89045843526068110.1038/s41598-022-07819-8