Software

Displaying 1 - 5 of 5

The measured and calculated RIXS maps at the oxygen K edge of lithium peroxide

OCEAN

February 3, 2023

OCEAN is a versatile package for calculating both optical/UV and core-edge spectroscopy. It is a first-principles code based on both ground-state density

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds

March 1, 2017

We implemented a Bayesian-statistics approach for subtraction of incoherent scattering from neutron total-scattering data. In this approach, the estimated

GSAS_USE (Bayesian Statistics Approach to Accounting for Unknown Systematic Errors)

March 1, 2017 - October 4, 2017

GSAS_USE addresses the effects of systematic errors in Rietveld refinements. The errors are categorized into multiplicative, additive, and peak-shape types

NANOP

March 1, 2017

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to

RMCPROFILE

March 1, 2017

RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit

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Modeling & computational material science

Software