This review aims to draw attention to two issues of concern when we set out to make
machine learning work in the chemical and materials domain, that is, statistical loss function …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

Various studies have reported the versatility and great scope of programming tools in all
areas of knowledge. Coding is generally of paramount importance to chemistry students …

Abstract Machine learning and artificial intelligence are increasingly gaining in prominence
through image analysis, language processing, and automation, to name a few applications …

Background The trend toward open science increases the pressure on authors to provide
access to the source code and data they used to compute the results reported in their …

The eChem project features an e-book published as a web page (10.30746/978-91-988114-
0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of …

Interoperability in computational chemistry is elusive, impeded by the independent
development of software packages and idiosyncratic nature of their output files. The cclib …

Over the last few decades, significant progress has been made in the development and use
of electronic structure and other molecular simulation methods. As these methods become …

We present the Serestipy software as an add-on to the quantum-chemistry program Serenity.
Serestipy is a representational-state transfer-oriented application programming interface …

Exothermic reactions can yield different products, depending upon the available heat
energy, a consequence of the reaction rate. To control the yield of desired products, control …