REFERENCE DATA
qcconst
NIST/CODATA 2022 physical constants, conversion factors, and periodic-table data with clear source information for every value.
TECHNOLOGY
A software stack for computational science at scale.
Quantum chemistry already has powerful scientific programs. The difficulty is making those programs easy to compose, automate, distribute, and operate across large computational workloads.
AFH develops open infrastructure that connects scientific data, simulation programs, distributed computation, and cloud access into a coherent system.
SYSTEM ARCHITECTURE
From scientific intent to physical computation.
The same composable layers connect researchers and AI systems to scientific workflows, programs, and the machines that execute them.
Researchers
AI systems
Scientific workflows
ChemCloud
BigChem
qc*
qcdatastructure
qccodectranslate
qccomputeoperate
qcconstreference
Simulation programs
CPU / GPU / HPC / Cloud
THE QC* ECOSYSTEM
qc*: interoperable building blocks for quantum chemistry.
qc* is a family of small, composable tools designed to make quantum chemistry easier to represent, operate, translate, analyze, and automate.
SCIENTIFIC DATA
qcdata
Elegant, intuitive data structures for quantum chemistry, including serializable calculation inputs and outputs and seamless Jupyter Notebook visualization.
MOLECULAR INFORMATICS
qcinf
Cheminformatics algorithms and molecular-structure utilities built around standardized qcdata objects.
TRANSLATION
qccodec
A translation layer that encodes structured qcdata inputs into native quantum chemistry program inputs and decodes program outputs back into structured scientific data.
PROGRAM INTERFACE
qccompute
A common interface for operating quantum chemistry programs using standardized qcdata structures, supporting programs including TeraChem, Psi4, Q-Chem, NWChem, ORCA, Molpro, geomeTRIC, and others.
DISTRIBUTED INFRASTRUCTURE
Scale beyond individual calculations.
DISTRIBUTED COMPUTE
BigChem
A distributed application for running quantum chemistry calculations at scale across clusters of computers or cloud infrastructure.
BigChem turns individual molecular calculations into distributed computational workloads.
SECURE CLOUD ACCESS
ChemCloud
A web application and Python client for exposing BigChem computational infrastructure securely over the internet.
ChemCloud allows researchers and software systems to access scalable molecular computation without directly operating the underlying cluster infrastructure.
AFH COMPUTE
Compute where the science needs it.
AFH operates computational infrastructure to support development, research, and shared scientific workloads. The software stack is designed to operate across local machines, clusters, cloud resources, CPUs, and GPUs rather than depend on any single computing environment.
LOCALCLUSTERSHPCCLOUDCPUGPU
HUMANS + AI
Scientific infrastructure for researchers and AI.
Modern coding agents such as Codex and Claude Code already work naturally with programmatic scientific software. AFH is designing its tools around composable interfaces that can be operated by both researchers and increasingly capable AI systems.
The longer-term opportunity is not simply AI that proposes chemistry, but AI that can interact with a digital chemical laboratory: construct experiments, run simulations, inspect results, and iterate.
ResearcherAI system
SHARED SCIENTIFIC ENVIRONMENTAFH Digital Laboratoryconstruct · run · inspect · iterate
OPEN SOURCE
Built in the open.
Explore Atoms for Humanity's open-source work and the qc* ecosystem maintained by AFH.