Related papers: NJOY+NCrystal: an open-source tool for creating th…
We discuss the application of a recently introduced numerical linked-cluster (NLC) algorithm to strongly correlated itinerant models. In particular, we present a study of thermodynamic observables: chemical potential, entropy, specific…
Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
Background: Nuclear pasta matter, emerging due to the competition between the long-range Coulomb force and the short-range strong force, is believed to be present in astrophysical scenarios, such as neutron stars and core-collapse…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our…
With the advances in materials and integration of electronics and thermoelectrics, the demand for novel crystalline materials with ultimate high/low thermal conductivity is increasing. However, search for optimal thermal materials is…
The metastable vapor-liquid coexistence of short-range attractive fluids hinders the formation of crystal nuclei, which in turn makes difficult the progress of the system towards its vapor-solid ground state. In this letter we show that…
We present NeuralMag, a flexible and high-performance open-source Python library for micromagnetic simulations. NeuralMag leverages modern machine learning frameworks, such as PyTorch and JAX, to perform efficient tensor operations on…
MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
Coherent elastic neutrino-nucleus scattering (CEvNS) opens new approaches for the search of new physics beyond the Standard Model. The NUCLEUS experiment aims to use the intense antineutrino flux produced from nuclear reactor cores to…
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…
We introduce ReservoirComputing.jl, an open source Julia library for reservoir computing models. The software offers a great number of algorithms presented in the literature, and allows to expand on them with both internal and external…
JWST's MIRI LRS provides the first opportunity to spectroscopically characterize the surface compositions of close-in terrestrial exoplanets. Models for the bare-rock spectra of these planets often utilize a spectral library from R. Hu et…
We analyze new JLAB data for inclusive electron scattering on various targets. Computed and measured total inclusive cross sections in the range $0.3\lesssim x\lesssim 0.95$ show on a logarithmic scale reasonable agreement for all targets.…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and…
We introduce a non-isothermal phase-field crystal model including heat flux and thermal expansion of the crystal lattice. The thermal compatibility condition, as well as a positive entropy-production property, is derived analytically and…
Coherent elastic neutrino- and WIMP-nucleus interaction signatures are expected to be quite similar. This paper discusses how a next generation ton-scale dark matter detector could discover neutrino-nucleus coherent scattering, a…