8 papers · ranked by Valyu relevance
Kirill Zinovjev, Lester Hedges, Rubén Montagud Andreu, Christopher Woods + 2 more
We present in this work the emle-engine package (https://github.com/chemle/emle-engine) – the implementation of a new machine learning embedding scheme for hybrid machine learning potential / molecular mechanics (ML/MM) dynamics simulations. The package is based on an embedding scheme that uses a physics-based model of…
A. Mark Payne, Haoyang Wu, Hao-Wei Pang, Colin A. Grambow + 4 more
To obtain accurate enthalpies of formation of a chemical species, Hf, one needs a procedure to quantitatively connect the results from quantum mechanical (QM) calculations with the experimental enthalpies of elements in their standard state, often along with additional empirical corrections. Although QM methods…
Haoyang Wu, A. Mark Payne, Hao-Wei Pang, Angiras Menon + 5 more
Obtaining accurate enthalpies of formation of chemical species, Hf, often requires empirical corrections that connect the results of quantum mechanical (QM) calculations with the experimental enthalpies of elements in their standard state. One approach is to use atomization energy corrections (AECs) followed by bond…
Richard Apodaca
Despite its widespread use, Simplified Molecular Input Line Entry System (SMILES) remains underspecified. The lack of a detailed specification encourages improvisation by software developers, complicates data standardization efforts, and undermines extension development. Balsa, a reformulation of SMILES, addresses…
Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen
This manuscript describes the development and architecture of the GenUI software platform for integration of molecular generators. The source code for the components of the platform is available in the following repositories: https://github.com/martin-sicho/genui https://github.com/martin-sicho/genui-gui…
Authors not listed
Electrochemical techniques have been extensively employed across various fields of research due to their pivotal role in advancing the clean energy transition. This interdisciplinary integration, however, requires special attention to the fundamental aspects of electrochemistry. As the number of researchers adopting…
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher + 3 more
We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…