NanoPDF is a program to calculate diffraction patterns and Pair Distribution Functions of nanocrystals and analyze experimental PDF data.

Recent (Sept 2021) 64bit version with multithreading
The package consists of binary files NanoPDF64.exe and diffdatafit.exe and some auxiliary files required by the software.

Unpack to a directory of your choice and set-up the paths in Options->Settings.
Caution: temporary directory must be user-writable otherwice RasTop will fail silently!
The fitting application is diffdatafit.exe.

NPCL program is a 64 bit, command line version of NanoPdf with multithreading
The program is under constant developing. The package consists of the C++ source code suitable for compiling under Linux, v. 02/2024, and Cygwin/Windows environments
The NPCL is controlled by instructions delivered by scripts. Several examples have been added.
The source code of latest version one can also download from GitHub server : npcl64: program for building nanocrystal models and diffraction spectra calculations

Example of 'npcl' type scripts for generating shape models

Selected models of nanodiamods and corresponding to it diffraction spectra with number of atoms up to 5000, for three types of shapes: platelets, superspheres, rods. The spectra are obtained from averaging of outcomes of MD simulations and calculated for X-ray powder diffraction based on Ag anode. Both, spectra and model files are textual; models are saved in the LAMMPS format. They are ready to use for Molecular Dynamics simulations. More details are given in paper: (to be published soon) "Application of Machine Learning algorithms for nanodiamod shape classification based on X-ray pattern analysis"

collection name - size -
plate-like models 45M
plate-like diffraction spectra 8.8G
supersphere-like models 26M
supersphere-like diffraction spectra 4.2G
rod-like models 102M
rod-like diffraction spectra 16G

Quick start guide Calculate diffraction pattern and G(r)

Fitting procedure example 1 Fitting entire G(r) at once

Fitting procedure example 2 Scanning experimental G(r)

Fitting procedure example 3 Calculating G(r) for core-shell model and analyzing it.

Manual version Oct 20, 2016

The program is under continous developement.
If you like it come back from time to time to check for new versions.

Most recent version. Currently of Feb 2019
This just an executable. Rename the one you already have and place this one in the same directory.
Includes some bug fixes as well as some new features which are, however not documented. Sorry for that!

Some posters on using NanoPDF:
MRS 2013 San Francisco
EPDIC14 2014 Denmark
EPDIC14 2014 Denmark
ECM29 2015 Croatia
ECM29 2015 Croatia

Last 32bit version. 3 years old. Features are limited. GUI does not display correctly in Vista\W7\W8\W10. Buggy. Do not use it unless you are really desperate!

Get RasTop here:

Get RasMol here: and rename the executable to rastop.exe

Last update: March 07 2024