Software
I have developed some software packages over a decade to analyze high pressure datasets. The packages are intended for handling large datasets from high pressure experiments.
These software packages are free for non-commercial use. Note that I am not responsible for any computer clashes or other problems you might have when you install and run these softwares. So use them at your own risk. If you find bugs or have comments and suggestions, please feel free to email me (SHDShim at GMAIL dot COM).
Calculator-for-H-in-FeHx
This notebook is for the calculation of H amount in FeHx alloys by using volume expansion FeHx alloy using the DFT method developed in Piet et al. (2023; GRL).
UnitCellJ
UnitCellJ is a Jupyter notebook version of UnitCell app (originally by Holland and Redfern 1997). The app provides robust outlier finding scheme for improved unit-cell fitting.
BM-Spline
BM-Spline Jupyter notebook demonstrates how quickly and accurately inverse Birch-Murnathan equation (i.e., volume as a function of pressure, instead of pressure as a function of volume) using universal spline function approach.
Pytheos
Github repository | Documentation | Jupyter notebooks
Pytheos provides a flexible tool set for calculating pressure from built-in pressure scales, converting pressure scales, fitting pressure-volume and pressure-volume-temperature data to a range of equations and their combinations.
PeakPo
App | Python code | Manual | Installation | Jupyter notebooks
PeakPo provides efficient data analysis environment for peak identification, peak fitting, and unit-cell refinement using 1D and 2D powder diffraction data. It allows you to navigate quickly through large synchrotron data sets. It does automatic background subtraction, and plots multiples of diffraction patterns together (waterfall). You can visually and numerically fit unit-cell parameters and equation of state.
JCPDSTools
JCPDSTools can (1) create a new JCPDS file from a CIF file, (2) edit an existing JCPDS file and updte it, and (3) examine an existing JCPDS file for possible errors. They can be used for optimizing JCPDS for stable use of PeakPo and Dioptas.
PRuby
This light-weighted utility calculates pressure from ruby fluorescence peak positions. The software is designed to respond very quickly to your input. It can also run from your Thumb drive.
