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QuickThermo

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QuickThermo


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. ... more


Artificial Intelligence and Image Processing not elsewhere classified Chemical Thermodynamics and Energetics Condensed Matter Modelling and Density Functional Theory Nanomaterials Pattern Recognition and Data Mining Theoretical and Computational Chemistry not elsewhere classified Theory and Design of Materials Thermodynamics and Statistical Physics


https://doi.org/10.25919/5d39589c523d4


Benyamin Motevalli Soumehsaraei
Benyamin.Motevalli@data61.csiro.au

Thermodynamics Chemistry Materials Physics Temperature Pressure


Benyamin Motevalli, Amanda Barnard


CSIRO Binary Software Licence


CSIRO (Australia)


Motevalli Soumehsaraei, Benyamin; Barnard, Amanda (2019): QuickThermo. v1. CSIRO. Software Collection. https://doi.org/10.25919/5d39589c523d4


All Rights (including copyright) CSIRO 2019.


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About this Project

AI for Advanced Materials - Graphene Machine


Software development for ab initio thermodynamic calculations


Amanda Barnard


Applied Machine Learning Software Platform


Software produced by DATA61 Applied Machine Learning Team


Calculation


Benyamin Motevalli Soumehsaraei


Amanda Barnard


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