相关论文: Ph3pyWF: An automated workflow software package fo…
We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems,…
Large language models (LLMs) are transforming the landscape of chemistry and materials science. Recent examples of LLM-accelerated experimental research include virtual assistants for parsing synthesis recipes from the literature, or using…
Integrals involving highly oscillatory Bessel functions are notoriously challenging to compute using conventional integration techniques. While several methods are available, they predominantly cater to integrals with at most a single…
Magboltz is widely used to compute electron transport properties in gas mixtures for detector applications. Its text-based workflow, however, can be a barrier for routine use, especially for users who are not already familiar with the…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
Liquid chromatography-mass spectrometry (LC-MS/MS) data analysis requires adaptable software solutions to meet diverse analytical needs. We present eMZed 3, a modern Python framework for flexible and interactive analysis of LC-MS/MS data.…
This paper presents catsim, the first package written in the Python language specialized in computerized adaptive tests and the logistical models of Item Response Theory. catsim provides functions for generating item and examinee…
Partial differential equations describing the dynamics of physical systems rarely have closed-form solutions. Fourier spectral methods, which use Fast Fourier Transforms (FFTs) to approximate solutions, are a common approach to solving…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
Fisher matrices are used frequently in the analysis of combining cosmological constraints from various data sets. They encode the Gaussian uncertainties of multiple variables. They are simple to use, and I show how to get up and running…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…
SfePy (Simple Finite Elements in Python) is a framework for solving various kinds of problems (mechanics, physics, biology, ...) described by partial differential equations in two or three space dimensions by the finite element method. The…
bayesian_pyhf is a Python package that allows for the parallel Bayesian and frequentist evaluation of multi-channel binned statistical models. The Python library pyhf is used to build such models according to the HistFactory framework and…
TorchOptics is an open-source Python library for differentiable Fourier optics simulations, developed using PyTorch to enable GPU-accelerated tensor computations and automatic differentiation. It provides a comprehensive framework for…
The process of generating ensembles of gauge configurations (and measuring various observables over them) can be tedious and error-prone when done "by hand". In practice, most of this procedure can be automated with the use of a workflow…
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…
The design of low temperature bolometric detectors for rare event searches necessitates careful selection and characterization of structural materials based on their thermal properties. We measure the thermal conductivities of…
ScopeSim is a flexible multipurpose instrument data simulation framework built in Python. It enables both raw and reduced observation data to be simulated for a wide range of telescopes and instruments quickly and efficiently on a personal…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…