MolSSI Intro
The Molecular Sciences Software Institute
A nexus for science, education, and cooperation for the global computational molecular sciences community.
Software Infrastructure
Education Initiative
Software Fellowship Program
Community Workshops
previous arrow
next arrow
Education at the MolSSI

Education of students, post-docs, and faculty on programming and Best Practices in Software Development is a large part of MolSSI's mission. Our education program consists of our cohorts of Software Fellows, online training materials, and multiple workshops online and at various locations each year around the US.
Software Fellowships

Meet Our Fellows

The MolSSI continues to fund prestigious software fellowships that recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science.

MolSSI’s Materials Science Workshop, organized by Prof. Dominika Zgid at the University of Michigan, is intended to connect the materials science community and to identify and examine the specific initiatives that MolSSI can undertake that will be most beneficial. While the materials science community is very large and diverse, we will focus here on the part of the community where extensive interactions with the theoretical chemistry community are already either established or desired in the future. We will also have extensive discussions on how to “cast” our net wider and connect with other parts of this community.

This workshop will have two parts:

  1. The VIRTUAL portion will take place from March 7-11.  This first phase is intended to facilitate meeting with members of the community and start a discussion about building possible connections.
  2. The second IN-PERSON portion (envisioned for the end of 2022) will advance the discussion and establish explicit steps of how both MolSSI scientists and community members can work together.

The challenges that appeal both to the materials science and quantum chemistry community are the following:

  • Different bases (plane wave, atomic bases, finite element, numerical bases, LAPW)
  • Ease of development outside of established packages (periodic integrals)
  • Development of post-DFT approaches and computational affordability of post-DFT methods
  • Connections to HPC community
  • Availability of benchmarks both for DFT and post-DFT methods
  • Tools for machine learning
  • Collection of data (established vs new)

On-line workshop format: 5 days, 4 speakers per session, panel discussion to facilitate finding how MolSSI can contribute and be engaged with the community. This workshop should engage both materials scientists and quantum chemistry community members interested in working on solid state problems.

Confirmed Speakers

  • Lorenzo Machino
  • Volker Blum
  • Sandeep Sharma
  • Giulia Gali
  • Jeff Neaton
  • Eran Rabani
  • Vojtech Vlacek
  • Heather Kulik
  • Kieron Burke
  • Francesco Paesani
  • Robert DiStasio
  • Annabella Selioni
  • Tim Berkelbach
  • Andreas Grueneis
  • Patrick Rinke
  • Shiwei Zhang
  • Noa Marom
  • Tianyu Zhu

Registration for the Virtual Workshop is required via THIS LINK.

Questions about the workshop can be directed to Prof. Zgid.

The Molecular Sciences Software Institute (MolSSI) is pleased to announce the 2022-23 Software Fellowship competition for ONE-YEAR Fellowships (from 1 July 2022 thru 30 June 2023). These prestigious Fellowships recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. Recipients will have the opportunity to work with scientists at the MolSSI in order to implement recommended best practices, putting the Fellow’s project on a firm foundation. Fellows will receive specialized training in state-of-the-art software design principles and tools, and they will engage in outreach and educational efforts organized by the MolSSI.  Each Fellow will be assigned a mentor among the Institute’s Software Scientists, who will oversee their software development efforts and training.  In addition, the 2022-23 Fellows will spend a week at MolSSI HQ (typically in August) to interact with the Software Scientists during their “Software Best Practices Boot Camp” (health conditions permitting–virtual if we must!).

Inquiries to:

The MolSSI Software Fellowships will include a number of benefits:

Graduate Student Fellowships:

  • A generous stipend of $40k total for the 12-month Fellowships, plus tuition and required fees;
  • Travel allowances sufficient to fully cover visits to the MolSSI headquarters, as well as participation in MolSSI workshops or summer schools;
  • Access to MolSSI computational resources.

Postdoctoral Fellowships:

  • A generous stipend of $50k total for the 12-month Fellowship;
  • Travel allowances sufficient to fully cover visits to the MolSSI headquarters, as well as participation in MolSSI workshops or summer schools;
  • Access to MolSSI computational resources.

Note that MolSSI Fellowships are paid from NSF Participant Support funds. The only allowable expense categories are stipend, tuition and fees; F&A (indirect costs) and health insurance costs are not allowed.

Eligibility and Selection Criteria:

The MolSSI Software Fellowship program is presently limited to graduate students and postdoctoral associates at accredited U.S. academic institutions. Graduate student Fellows are expected to be enrolled full time at their home university, and postdocs must be fully employed or have an offer of full employment prior to acceptance of the award.   The MolSSI Software Fellowships are an equal opportunity program open to all qualified persons without regard to race, gender, religion, age, physical disability or national origin.  Awardees may accept other concurrent awards that do not require a significant time or service commitment.

MolSSI Software Fellows will be selected by the MolSSI Science and Software Advisory Board based on (1) the quality of the applicant’s software research proposal and its relevance to the Institute’s goals; (2) the applicant’s research productivity, including previous software-development efforts; (3) previous academic performance; and (4) external references.

Application Requirements:

A complete MolSSI Software Fellowship Application must include:

  • Project description (maximum of two pages, not including references);
  • Current curriculum vitae;
  • Undergraduate transcripts (graduate applicants only); graduate transcripts (all applicants);
  • Examples of previous software development products (e.g. links to source-code repositories or other code samples);
  • Two letters of support, one of which must come from the applicant’s current research adviser;

Please complete the application and upload the required documents HERE.
Letters of recommendation should be uploaded separately by your references HERE.

To receive full consideration for a Software Fellowship, all application materials (including letters of recommendation) must be submitted by April 1, 2022.

Additional Information:

  • Award Number (FAIN): 2136142
  • Award Instrument: Cooperative Agreement
  • Award Date: 07/30/2021
  • Award Period of Performance: Start Date: 08/01/2021 End Date:
  • Project Title: S2I2: Impl: The Molecular Sciences Software Institute
    Managing Division Abbreviation: CHE
  • Research and Development Award: Yes
  • Funding Opportunity: NSF 20-1 Proposal & Award Policies & Procedures
    Guide – PAPPG
  • CFDA Number and Name: 47.049 Mathematical and Physical Sciences

The Molecular Sciences Software Institute (MolSSI) and NVIDIA Deep Learning Institute (DLI) invite you to register for upcoming hands-on on workshops in high-performance computing and machine learning:

The number of seats are limited and in order to ensure the quality of these workshops, we will not extend the registration capacity. Therefore, we encourage everyone to sign up as early as possible.

You can stay up-to-date about the upcoming workshops by subscribing to our newsletter here.

The Molecular Sciences Software Institute is hosting two events at the 2022 Biennial Conference on Chemical Education (BCCE). BCCE is a national meeting sponsored by the Division of Chemical Education of the American Chemical Society (ACS). The conference is designed for those who teach chemistry at all levels, and is taking place July 31 to August 4, at Purdue University in West Lafayette, Indiana.

First, MolSSI will offer a workshop on teaching Python programming, and organize a symposium on teaching programming in the chemistry curriculum. More information on each event can be seen in the descriptions below.

Teach the Teachers Workshop: MolSSI is hosting a short version of our “Teach the Teachers Workshop” as part of the conference workshop schedule.  In this day-long workshop, instructors will be trained to teach the MolSSI Python Data and Scripting workshop. While participants with prior python experience are welcome, no prior knowledge is required.  You can register for the workshop through the conference registration page.

Teaching Programming in the Chemistry Curriculum: Approaches, Challenges, and Best Practices:  MolSSI is organizing a half-day symposium at BCCE focusing on how programming is taught within the chemistry curriculum, by chemists at all levels of higher education. Abstract submission is open from January 10 to February 28, 2022 through MAPS.  We welcome submissions that describe a particular activity that is used to teach programming to students or those that describe larger curricular innovations at the department or institutional level. Submissions should focus on teaching programming rather than using computational tools in the chemistry curriculum.

More information about BCCE can be found on the conference website.  For questions about the MolSSI workshop or symposium, contact symposium organizers: Ashley Ringer McDonald ( or Jessica Nash (

After reviewing many impressive applications, the MolSSI is pleased to announce that the Science and Software Advisory Board has selected our new 2022 Software Fellows! They are:

  • Dr. Edan Bainglass, University of North Texas
  • Cody Drisko, University of Notre Dame
  • Chenru Duan, Massachusetts Institute of Technology
  • Dr. Aria Hosseini, Massachusetts Institute of Technology
  • Heejune Park, University of California, Davis
  • Linqing Peng, California Institute of Technology
  • Isabela Quintela Matos, Cornell University
  • Dominic Rufa, Weill Cornell Graduate School of Medical Sciences

Our new MolSSI Software Fellows will receive six months of support and mentoring by the MolSSI’s Software Scientist team.

Given the many exceptional applicants, this was not an easy choice. We are confident that our new Fellows will use this opportunity to excel in their research areas, and grow as researchers & scientists in their individual fields.

Congratulations to all our new fellows; we’re incredibly excited to have you on board!

The CHE Partnerships for Research and Education in Chemistry (PREC) program aims to enable, build, and grow partnerships between minority-serving institutions (MSIs) and CHE-supported Centers for Chemical InnovationNSF’s ChemMatCARS, the Molecular Sciences Software Institute (MolSSI), or the Molecule Maker Lab Institute (MMLI) to increase recruitment, retention and degree attainment (which defines the PREC pathway) by members of those groups most underrepresented in chemistry research, and at the same time support excellent research and education endeavors that strengthen such partnerships.

The PREC program includes two tracks to catalyze the development of research and educational endeavors at MSIs as well as to improve the PREC pathway. Track 1 focuses efforts on establish and strengthening the PREC pathway through smaller research and education collaborations. Track 2 includes improvements and expansions of the PREC pathway while also building larger collaborations and capacity for research at the MSIs with support for the integration of research and education efforts.

A public PREC webinar will be held next Thursday, October 21, at 3pm Eastern time, during which there will be a a brief presentation by CHE PREC program directors, followed by a Q&A session. This webinar will require pre-registration.

Note that we are authorized to partner with two MSIs (only), so if you are interested in pursuing this opportunity with The MolSSI, please contact us at The deadline for submitting a full proposal is January 21, 20ar22.

MolSSI Workshops

The MolSSI’s Software Workshop program is a community-driven effort in which researchers from academia, industry, and national labs propose timely and important topics focused on the software needs of the molecular sciences, and the MolSSI organizes or facilitates the event.