Atoms for Humanity is a nonprofit building open-source infrastructure to make molecular simulation dramatically more scalable, interoperable, and accessible for discovering safer and more sustainable chemistry. Its software stack—including the qc ecosystem, BigChem, and ChemCloud—connects quantum chemistry programs with distributed compute for use by researchers and AI systems. The organization aims to accelerate the transition to a sustainable molecular future by enabling large-scale computational experiments that address problems like chemical contamination and inefficient processes.
Funding
Funding not disclosed
Founders
Product
Problem
Modern civilization relies on chemistry, but many molecular systems were optimized for performance and cost without accounting for environmental persistence, toxicity, or long-term sustainability. The space of possible molecules, reactions, catalysts, and materials is vast, and traditional experimental discovery can only explore a small fraction of it, limiting humanity's ability to address chemical contamination and inefficient processes at their source.
Solution
Atoms for Humanity develops open-source infrastructure and scientific methods that make molecular simulation dramatically more scalable, interoperable, and accessible. The organization builds a software stack that adapts existing quantum chemistry programs into an interoperable ecosystem connecting simulation programs, scientific data, distributed computation, and cloud scalability. This enables researchers and AI systems to construct, execute, analyze, and reproduce molecular simulations at massive scale, expanding what scientists can explore directly and creating the environment needed for AI to perform computational experiments. By structuring itself as a nonprofit, Atoms for Humanity ensures its tools remain broadly accessible to the global research community and deliver long-term public benefit.
Target Audience
Primary users are computational chemistry researchers, materials scientists, and AI developers working across academia, industry, and national laboratories who need scalable molecular simulation capabilities for discovering safer and more sustainable chemistry.
Features
- Open-source qc* software ecosystem including qcconst (NIST/CODATA physical constants), qcdata (serializable data structures for quantum chemistry), qcinf (cheminformatics utilities), qccodec (translation layer), and qccompute (common program interface)
- BigChem, a distributed application that turns individual molecular calculations into distributed computational workloads across clusters, HPC systems, or cloud infrastructure
- ChemCloud, a web application and Python client enabling secure, remote access to scalable molecular computation without direct cluster operation
- Support for multiple quantum chemistry programs including TeraChem, Psi4, Q-Chem, NWChem, ORCA, Molpro, and geomeTRIC
- Infrastructure designed to operate across local machines, clusters, cloud resources, CPUs, and GPUs with composable interfaces operable by both researchers and AI coding agents
- Focus on automated reaction-path and reaction-network discovery for catalyst design, sustainable chemistry, and large-scale reaction discovery