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4 publications · Topic: software

Graphical summary for Efficient perturbations for basin hopping in amorphous glasses

C. Du, H.S. Kim, S.C. Warren. Efficient perturbations for basin hopping in amorphous glasses. arxiv, (2026).

Graphical summary for BaderKit: A Python Package for Grid-based Bader Charge Analysis

S.M. Weaver, S.C. Warren. BaderKit: A Python Package for Grid-based Bader Charge Analysis. Journal of Open Source Software, (2026), 11, 9943.

Graphical summary for pyHRMC: Hybrid Reverse Monte Carlo for Electron Total Scattering

K.M. Ehrhardt, J.D. Sundberg, S.C. Warren. pyHRMC: Hybrid Reverse Monte Carlo for Electron Total Scattering. Journal of Computational Chemistry, (2026), 47, e70306.

Graphical summary for Simmate: a framework for materials science

J. D. Sundberg, S. S. Benjamin, L. A. McRae, & S. C. Warren. Simmate: a framework for materials science. Journal of Open Source Software, (2022), 7, 4364.

Please see our Github repository and simmate.org.