iPowderAI-powered XRD Analysis
Research & References

Research & References

iPowder builds on nearly two decades of XRD algorithms and scientific software. The technical lineage starts with GEST and continues through PeckCryst, AutoFP, PowderBot, iRing, iQual and iModel, converging in iPowder. Each generation addresses new analytical questions and contributes algorithms, databases and automation.

01 Research history 02 Publications 03 Fullprof
01 / Sustained research

From structure solution to intelligent workflows

iPowder’s capabilities build on sustained algorithm development, databases, crystallographic methods and software engineering. New methods and real scientific questions continue to expand the platform.

2007–2010

Crystal structure search & Solution

GEST (2007), PeckCryst (2009) and subsequent model-screening research built foundations in powder structure solution.

2011–2015

From structure solution to automated refinement

Continued research led to AutoFP, using FullProf and an expert system; the paper was published in 2015 。

2016–2019

Intelligent algorithms for refinement

Building on expert-system control, research on PowderBot automatic Rietveld refinement was published in 2019.

2020–2023

Scientific tools & Platform foundations

Continued work on automated analysis accumulated algorithms, databases and software capabilities for later integration.

2024–2025

A unified analysis platform

iRing, iQual and iModel papers appeared in 2024, followed by iPowder in 2025, integrating 2D processing, phase analysis, visualization and high-throughput analysis.

2026–present

AI Agents & Experimental loops

Connect tools, knowledge and workflows to advance natural-language interaction, intelligent analysis and experimental feedback.

Intervals describe development phases; stated publication years refer to the relevant papers.

Expand scientific capability while preserving reliability, reproducibility and traceability 。

02 / Publications

iPowder and related software & Algorithms

Listed from newest to oldest, these papers document sustained development of analysis tools and crystallographic methods.

  1. 01
    iPowder

    iPowder: advanced software for automated high-throughput X-ray diffraction analysis.

    Chang, S., Lv, B., Yang, W., Dong, C., Katcho, N. A., Cao, S., Zhang, J., Rodríguez-Carvajal, J. & Feng, Z. (2025).

    Journal of Applied Crystallography, 58, 296–301.

    DOI · 10.1107/S1600576724012160 ↗
  2. 02
    iModel

    iModel: an interactive 3D crystal structure visualization program.

    Cao, J., Feng, Z., Lv, B., Sun, X., Chang, S., Zhang, J. & Zhang, T. (2024).

    Journal of Applied Crystallography, 57, 859–864.

    DOI · 10.1107/S160057672400284X ↗
  3. 03
    iQual

    iQual: a new computer program for qualitative phase analysis with efficient search–match capability.

    Lv, B., Feng, Z., Sun, X., Cao, J., Gao, Y., Chang, S., Dong, C. & Zhang, J. (2024).

    Journal of Applied Crystallography, 57, 572–579.

    DOI · 10.1107/S1600576724002267 ↗
  4. 04
    iRing

    iRing: a program for two-dimensional powder diffraction image integration with automatic calibration.

    Sun, X., Feng, Z., Lv, B., Cao, J., Chang, S. & Dong, C. (2024).

    Journal of Applied Crystallography, 57, 567–571.

    Journal page ↗
  5. 05
    Automatic Rietveld refinement

    Method of artificial intelligence algorithm to improve the automation level of Rietveld refinement.

    Feng, Z., Hou, Q., Zheng, Y., Ren, W., Ge, J.-Y., Li, T., Cheng, C., Lu, W., Cao, S., Zhang, J. & Zhang, T. (2019).

    Computational Materials Science, 156, 310–314.

    DOI · 10.1016/j.commatsci.2018.10.006 ↗
  6. 06
    Bragg intensity extraction

    New procedure to obtain Bragg-reflection intensities from FULLPROF suite for powder crystal-structure determination using GEST and PECKCRYST programs.

    Feng, Z. J. et al. (2010).

    Powder Diffraction, 25(4), 374–376.

    DOI · 10.1154/1.3501976 ↗
  7. 07
    GEST structure-model screening

    An approach for eliminating chemically unreasonable structure models with overlapping atoms as implemented within the GEST software.

    Feng, Z. J., Jia, R. R., Dong, C., Cao, S. X. & Zhang, J. C. (2010).

    Journal of Applied Crystallography, 43, 179–180.

    DOI · 10.1107/S0021889809049875 ↗
  8. 08
    PeckCryst

    PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm.

    Feng, Z. J., Dong, C., Jia, R. R., Deng, X. D., Cao, S. X. & Zhang, J. C. (2009).

    Journal of Applied Crystallography, 42, 1189–1193.

    DOI · 10.1107/S0021889809034207 ↗
  9. 09
    GEST

    GEST: a program for structure determination from powder diffraction data using a genetic algorithm.

    Feng, Z. & Dong, C. (2007).

    Journal of Applied Crystallography, 40, 583–588.

    DOI · 10.1107/S0021889807008618 ↗
03 / Scientific methods

FullProf & Neutron magnetic structure analysis

iPowder shares portions of the FullProf source code and integrates related scientific computation into its analysis and refinement workflows. The following references describe FullProf and magnetic structure analysis by neutron diffraction.

  1. 10
    FullProf magnetic structures

    Magnetic structure determination and refinement using FullProf.

    Rodríguez-Carvajal, J., González-Platas, J. & Katcho, N. A. (2025).

    Acta Crystallographica Section B: Structural Science, 81, 302–317.

    DOI · 10.1107/S2052520625003944 ↗
  2. 11
    Neutron magnetic structures

    Recent advances in magnetic structure determination by neutron powder diffraction.

    Rodríguez-Carvajal, J. (1993).

    Physica B: Condensed Matter, 192(1–2), 55–69.

    DOI · 10.1016/0921-4526(93)90108-I ↗
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