Atoms for Humanity: A New Entity for Open Source QC Software Styled After the Apache Software Foundation
Speaker: Colton Hicks
Affiliation: Atoms for Humanity
Type: Contributed talk
Abstract
Quantum chemistry is entering a new era. Electronic structure theory, machine learning, cloud computing, and high-throughput automation now make it possible to explore chemical space at scales that were scientifically unimaginable only a decade ago. Yet the software ecosystem that supports this work remains fragile. Many essential tools are developed inside academic labs, maintained by graduate students and postdocs, and sustained through short-term grants, informal labor, and institutional goodwill. This model has produced remarkable innovation, but it is poorly matched to the long-term maintenance, interoperability, documentation, governance, and community stewardship required for reusable scientific infrastructure.
This talk introduces Atoms for Humanity, a new nonprofit entity being developed to steward open-source quantum chemistry software in a model inspired by the Apache Software Foundation. The goal is not to replace academic software development, but to give successful academic tools a durable institutional home: one designed for long-term maintenance, transparent governance, broad community participation, and scientific neutrality. Rather than locating core infrastructure inside a single university lab or commercial platform, Atoms for Humanity aims to provide a stable public-interest structure where reusable tools can mature into dependable scientific infrastructure, building on the organizational insights gleaned from ASF, The Linux Foundation, The Mozilla Foundation, and other non-profit entities that have successfully stewarded key technical resources decades.
The central argument of the talk is that quantum chemistry needs institutional forms that match the nature of software itself. Academic labs are excellent engines of discovery, but they are not optimized to maintain shared infrastructure indefinitely. Companies can professionalize software, but often pull infrastructure toward proprietary control, customer-specific priorities, or restricted access. A nonprofit foundation model offers a third path: open by default, scientifically credible, institutionally durable, and capable of neutrally coordinating contributors across academia, industry, and independent research.
This talk invites discussion about what quantum chemistry software should become over the next decade: not just a collection of independent codes, but a shared, well-governed, interoperable ecosystem that allows scientific ideas to compound across groups and generations. The broader aim of AFH is to help quantum chemistry software evolve from lab-built tools into public scientific infrastructure.