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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 energies or free energies. QuickThermo is a software package that can be used to extend the ground state energy to finite temperatures and pressures. ... moreTo 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.exe less
Artificial Intelligence and Image Processing not elsewhere classified
Chemical Thermodynamics and Energetics
Condensed Matter Modelling and Density Functional Theory
Pattern Recognition and Data Mining
Theoretical and Computational Chemistry not elsewhere classified
Theory and Design of Materials
Thermodynamics and Statistical Physics
Benyamin Motevalli, Amanda Barnard
CSIRO Binary Software Licence
Motevalli Soumehsaraei, Benyamin; Barnard, Amanda (2019): QuickThermo. v1. CSIRO. Software Collection.
All Rights (including copyright) CSIRO 2019.
The metadata and files (if any) are available to the public.
AI for Advanced Materials - Graphene Machine
Software development for ab initio thermodynamic calculations
Applied Machine Learning Software Platform
Software produced by DATA61 Applied Machine Learning Team
Benyamin Motevalli Soumehsaraei
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