materials-science

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Aya Nawano	CAREERS	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Bala Desinghu	CAREERS	ai big-data community-outreach computational-chemistry data-analysis dft image-processing machine-learning more...
Christopher Bl…	Campus Champions	anaconda aws azure bash benchmarking c c++ cloud-commercial more...
Yu-Chieh Chi	Campus Champions	anaconda bash batch-jobs c c++ computational-chemistry containers cuda more...
Jonathan Lyon	At-Large, Campus Champions, Kentucky, ACCESS CSSN	bash computational-chemistry dft fortran gaussian materials-science quantum-mechanics	bash computational-chemistry dft fortran gaussian materials-science modules putty more...
Paul Rulis	Campus Champions	abstract affiliations ai bash batch-jobs c c++ checkpoint more...	abstract affiliations ai amber atlas bash batch-jobs benchmarking more...
Sean Anderson	Campus Champions	administering-hpc anaconda bash batch-jobs benchmarking cluster-support community-outreach compiling more...
Simon Delattre		anaconda bash big-data conda data-transfer data-wrangling deep-learning machine-learning more...	bioinformatics
Swabir Silayi	Campus Champions	amber anaconda bash batch-jobs benchmarking c c++ checkpoint more...	administering-hpc cluster-management

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Users

Name	Roles	Skills	Interests
Aya Nawano	rcf	lammps materials-science molecular-dynamics	anaconda bash batch-jobs benchmarking c c++ charmm compiling more...
Bala Desinghu	mentor researcher/educator	ai big-data community-outreach computational-chemistry data-analysis dft image-processing machine-learning more...
Jonathan Lyon	mentor researcher/educator	bash computational-chemistry dft fortran gaussian materials-science quantum-mechanics	bash computational-chemistry dft fortran gaussian materials-science modules putty more...
Lenore Martin	researcher/educator	administering-hpc amber anaconda backup bash bioinformatics biology charmm more...	administering-hpc ai amber anaconda bioinformatics biology charmm community-outreach more...
Parameshwaran …	student facilitator	abaqus anaconda api batch-jobs comsol data-science deep-learning finite-element-analysis more...	abaqus bash batch-jobs big-data comsol data-science deep-learning environment-modules more...
Xuejing Wang	student facilitator	arcgis finite-element-analysis git materials-science python r

CI Links

Title	Category	Tags	Skill Level
MDAnalysis - Python library for the analysis of molecular dynamics simulations	Tool	computational-chemistry, materials-science, python	Beginner, Intermediate, Advanced, Expert
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks	Website	ANALYSES and ALGORITHMS, ai, big-data, data-analysis, machine-learning, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, data-wrangling, github-pages, workflow, FIELD of SCIENCE, astrophysics, data-science, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, GATEWAYS and PORTALS, science gateway, conda, jupyterhub, python	Beginner, Intermediate, Advanced, Expert

Projects

Project Title	Project Institution	Project Owner	Tags	Status
Computational Simulation of One-Dimensional Porous Polymers	The University at Albany, SUNY	Jeremy Feldblyum	computational-chemistry, materials-science, monte-carlo	In Progress

Blog Entries

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