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The energies obtained using first principles methods only accounts for the ground state (temperature T ~ 0 K, pressure P = 0 Pa) electronic energies, E, which are a part of the thermodynamic internal ... moreenergies or free energies. QuickThermo is a software package that can be used to extend the ground state energy to finite temperatures and pressures. To do this QuickThermo uses ab initio thermodynamics, which combines the results calculated from first principles at the ground state and the extensive thermodynamic data measured at the standard state, to return the Gibb's free energy. QuickThermo is also capable of accounting for the effect of a mixture of reservoirs (e.g. including humidity effect) to capture the impact of complex surrounding environments. QuickThermo has a user friendly interface with a number of functionalities including a global database where users can expand their own library of elements and access them throughout different projects; a fitting tool based on Genetic Algorithm to extract Shomate coefficients from thermochemical data, and batch processing to facilitate calculations of a large range of environmental conditions. Some basic plotting tools are also embedded to provide insights on the data and outcomes. This version of QuickThermo runs on a Windows operating system.
To install, download and unzip QuickThermo.zip, then run setup.exeless
AI for Advanced Materials - Graphene Machine - Applied Machine Learning Software Platform - Published 25 Jul 2019