Related papers: Recent developments in the PySCF program package
Most atomic physics experiments are controlled by a digital pattern generator used to synchronize all equipment by providing triggers and clocks. Recently, the availability of well-documented open-source development tools has lifted the…
Metallic open cell foams have multiple applications in industry, e. g. as catalyst supports in chemical processes. Their regular or heterogeneous microscopic structure determines the macroscopic thermodynamic and chemical properties. We…
We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…
The Probe-Particle Model combine theories designed for the simulation of scanning probe microscopy experiments, employing non-reactive, flexible tip apices to achieve sub-molecular resolution. In the article we present the latest version of…
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
Pyrit is a field simulation software based on the finite element method written in Python to solve coupled systems of partial differential equations. It is designed as a modular software that is easily modifiable and extendable. The…
The article deals with the problem of intellectual development of students in learning of physics by means of computer simulation. The main objectives of teaching computer simulation in learning of physics is the general outlook…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
pyspeckit is a toolkit and library for spectroscopic analysis in Python. We describe the pyspeckit package and highlight some of its capabilities, such as interactively fitting a model to data, akin to the historically widely-used splot…
We present PyCARL, a PyNN-based common Python programming interface for hardware-software co-simulation of spiking neural network (SNN). Through PyCARL, we make the following two key contributions. First, we provide an interface of PyNN to…
Bayesian Networks (BNs) are used in various fields for modeling, prediction, and decision making. pgmpy is a python package that provides a collection of algorithms and tools to work with BNs and related models. It implements algorithms for…
Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology…
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this…
To facilitate flexible and efficient structural bioinformatics analyses, new functionality for three-dimensional structure processing and analysis has been introduced into PyCogent -- a popular feature-rich framework for sequence-based…
We present qlbm, a Python software package designed to facilitate the development, simulation, and analysis of Quantum Lattice Boltzmann Methods (QBMs). qlbm is a modular framework that introduces a quantum component abstraction hierarchy…
Physical AI needs to be trained digitally first. It needs a digital twin of itself, the policy model, and a digital twin of the world, the world model. In this paper, we present the Cosmos World Foundation Model Platform to help developers…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…
As camera pixel arrays have grown larger and faster, and optical microscopy techniques ever more refined, there has been an explosion in the quantity of data acquired during routine light microcopy. At the single-molecule level, analysis…