6 papers · ranked by Valyu relevance
Sterling Baird, Taylor Sparks
A large collection of element-wise planar densities for compounds obtained from the Materials Project is calculated using brute force computational geometry methods. We demonstrate that the element-wise max lattice plane densities can be useful as machine learning features. The methods described here are implemented in…
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…
Authors not listed
An automatic code generated C++/HIP/CUDA implementation of the (auxiliary) Fock, or Kohn–Sham, matrix construction for execution in GPU-accelerated hardware environments is presented. The module is developed as part the quantum chemistry software package VeloxChem, employing localized Gaussian atomic orbitals. The per-…
David Meijer, Marnix H. Medema, Justin J. J. van der Hooft
Effective visualization of small molecules is paramount in conveying concepts and results in cheminformatics. Scalable vector graphics (SVG) are preferred for creating such visualizations, as SVGs can be easily altered in post-production and exported to other formats. A wide spectrum of software applications already…
Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, e.g. through the…
Richard Mandle
The cylindrical distribution function (CDF) is a convenient anisotropic analogue of the radial distribution function, the difference being the use of cylindrical shells for binning. As such, CDF analysis can be a powerful tool for the analysis of positional correlations within anisotropic systems, such as liquid…