Jack Sundberg

I'm a


Materials Chemist & Data Scientist.

  • Degree: PhD Candidate in Materials Chemistry
  • Current Role: Student at UNC Chapel Hill
  • Email: jacksund@live.unc.com
  • Phone: +1 (814) 528 6027
  • City: Chapel Hill, North Carolina
  • Birthday: April 30th 1995
  • Github: jacksund
  • Google-Scholar: articles


Materials chemist and data scientist with specialties in materials discovery, ab-initio simulations, and database architectures. As I've progressed through academic research, I've worked primarily in experimental laboratories, and during my PhD research, I discovered a passion for guiding research with computational analyses and for creating materials science software that emphasize beginner-friendly guides and use. Looking forward, I hope to take my broad range of experiences and apply what I've learned to new and unfamiliar fields – driving the development of tools for data-driven research and beyond!

Years Lab Experience Organic+Materials synthesis, characterization, and simulation

Published Articles featured in JACS, NPJ Comp Mater, Chem Mater, J Phys Chem Lett, and others

Years Developing Software ETL workflows, Front/Backend Frameworks, REST/GraphQL APIs, 3D modeling, and more

Open-source packages contributed to: Simmate, Prefect, PyMatGen (+addons), MatMiner, Pdoc, and others

Skills Overview


Ab Initio SimulationsExpert
Solid-State SynthesisAdvanced
Organic SynthesisProficient


SQL (+ MongoDB)Advanced

Dev Ops, Cloud, & Clusters

Github Maintainer RoleAdvanced
Cross-Platform SupportAdvanced
Server ManagementProficient
HPC Cluster ManagementProficient

Skills Detailed

Note: I recommend visiting my Simmate repository, which showcases the use of many skills and packages listed below.

Computational Chemistry.

  • Core libraries: PyMatGen, ASE
  • Simulations: VASP, Materials Studio (CASTEP), LAMMPS
  • Evolutionary Algorithms: USPEX, CALYPSO
  • Machine Learning: MatMiner, DeepMD, Scikit-learn
  • Workflow Management: Atomate, Fireworks, Custodian
  • APIs: OPTIMADE, Materials Project, COD, AFLOW, OQMD, JARVIS

Experimental Chemistry.

  • Synthesis: >1000°C furnaces, CVD, ALD, Arc Melting, Quartz Welding, Schlenk lines, Chromatography
  • Characterization: XRD, Raman, SEM, AFM, TEM, NMR, IR, MassSpec
  • Extras: Mass-flow, Vacuum, & Pressure control systems

General Software Stack.

  • Data analysis + utilities: pandas, dask, numpy, numba, matplotlib, plotly
  • CLI: click, argparse, python-fire
  • ETL Workflows: Prefect, Fireworks, AirFlow
  • Website Frameworks: Django, Flask+Jinja+SQLAlchemy
  • Databases: SQLite, Postgres, MongoDB
  • APIs: Django-REST Framework, Graphene (graphql)
  • Front-end CSS and 3D: Bootstrap, Three.js, Verge3D
  • 3D Modeling: Blender, VTK
  • CI: pytest, black, coverage, GithubActions


PhD in Materials Chemistry (ongoing)

2017 - Present

University of North Carolina (Chapel Hill, NC)

2nd-year Thesis (2019): "High-throughput Prediction and Stabilization of Electride-Halide Material Systems" (pdf)

NSF-GRFP Proposal (2018): "Understanding principles of phase stability for experimental synthesis of 2D electrides" (pdf)

BS in Chemistry

2013 - 2017

Denison University (Granville, OH)

Cumulative GPA: 3.84 | Major GPA: 3.84

Senior Thesis: "Synthesis of tetrasulfonated calix[4]arenes designed for carbon-nanotube grafting and acetylcholine sensing" (pdf)

400-level Chemistry Topics: Sustainable Energy, NMR, Organometallics

Elective Focuses: Business Management (Macro Economics, Accounting, Finance Proofs) and Computer Science (Data & Dynamics, 3D-printing)

Professional Experience

Doctoral Research (Materials Chemistry)

2017 - Present
Prof. Scott Warren

University of North Carolina (Chapel Hill, NC)

Details: Performed a combination of experimental and computational research, which included building a custom chemical vapor deposition system that enabled synthesis of ultra-reductive materials. Thesis focuses on computational studies and software development, where my predictions led to the proposal and completion of several experimental projects. In addition, my work culminated in the development of Simmate, which is a workflow & database framework for materials science that initiated collaborations with several academic and national labs – such as the Materials Project and OPTIMADE organizations.

Student Research (Organic Chemistry)

2015 - 2017
Prof. Jordan Fantini

Denison University (Granvillue, OH)

Details: Full-time research during the summers of 2015 & 2016. Credit-hour based research during Spring & Fall semesters of 2015-2017. Became fully independent and proficient in wet synthesis under inert conditions and in purification/characterization of products.

Aquatic Center & Swim Coach

2010 - 2014
Concessions ('10-11) → Lifeguard ('12-14) → Assistant Swim Coach ('13-14)

Kahkwa Club Aquatic Center (Erie, PA)

Details: Progressed through roles of increasing responsibility and certification. Demonstrated leadership skills while being 1 of 4 assistant coaches for a team of ∼150 swimmers (aged 6 through 17 years old).


NSF Graduate Research Fellowship

Doctoral Research Fellowship (2019)

Woodland Prize

Award for Excellence in Chemistry Research (2017)

E. Stanley Mellick Scholarship

Award for Excellence in Physical Sciences (2016)

Denison Founders Scholarship

Undergraduate Merit Scholarship (2014)

K.I. Brown Scholarship

Undergraduate Merit Scholarship (2013)


Simmate: a framework for materials science

High-Throughput Discovery of Fluoride-ion Conductors via a Decoupled, Dynamic, and Iterative (DDI) Framework

Sc2C, a 2D Semiconducting Electride

  • L.M. McRae, R. Radomsky, J.T. Pawlik, D.L. Druffel, J.D. Sundberg, M.G. Lanetti, C. Donley, K. White, and S.C. Warren
  • JACS 2022 (& ChemRxiv 2021)
  • Featured by: C&EN

First-Principles Prediction of Electrochemical Electron–Anion Exchange: Ion Insertion without Redox

Synthesis and Electronic Structure of a 3D Crystalline Stack of MXene-Like Sheets

  • D.L. Druffel, M.G. Lanetti, J.D. Sundberg, J.T. Pawlik, M.S. Stark, C.L. Donley, L.M. McRae, K.M. Scott, and S.C. Warren
  • Chemistry of Materials 2019

Bonding in 2D Donor–Acceptor Heterostructures


GRC: Solid State Chemistry (2022)

  • Talk & Poster: "Simmate: A Framework and Toolbox for Materials Discovery and Its Application toward Fluoride-ion Conductors"

Materials Research Society (2022)

  • Talk 1: "High-Throughput Discovery of Solid-State Fluoride-Ion Conductors and Generalized Heuristics for Ion Transport"
  • Talk 2: "Simmate: A Framework and Toolbox for Materials Discovery and Its Application in the High-Throughput Search of Fluoride-Ion Conductors"

Machine actionable data for chemical sciences (2022)

  • Panel Discussions: Schemas, Ontologies & Vocabularies.

Open Databases Integration for Materials Design (2021)

  • Talk: "Standardized Local Endpoints for Stable & Efficient Clients."

Materials Research Society (2019)

  • Poster: "High-throughput Evaluation of Thin-film Stabilization towards 2-D Electrides"


Below is a list of professors that have kindly agreed to serve as my personal references and allowed me to share their contact information. Feel free to contact them directly!

Scott Warren

Chemistry Professor at UNC (Chapel Hill)

My PI and advisor from 2017-Present


Jim Cahoon

Chemistry Professor at UNC (Chapel Hill)

My dissertation chair from 2017-Present


Jordan Fantini

Chemistry Professor at Denison University

My PI and advisor from 2015-2017


Joe Reczek

Chemistry Professor at Denison University

My secondary advisor from 2015-2017