Publications

4 publications · Topic: software

4. C. Du, H.S. Kim, S.C. Warren. Efficient perturbations for basin hopping in amorphous glasses. arxiv, (2026).
   • software
   • monte carlo
5. S.M. Weaver, S.C. Warren. BaderKit: A Python Package for Grid-based Bader Charge Analysis. Journal of Open Source Software, (2026), 11, 9943.
   • software
   • dft
   • electronic structure
6. 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.
   • TEM
   • software
   • diffraction
   • 3D atomistic structure
7. 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.
   • high-throughput
   • software
   • automation