OpenFF Roadmap Proposal 2026–2027

This repository contains the staff proposal for the Open Force Field Consortium's 2026–2027 research priorities. It is presented as an interactive website hosted on GitHub Pages.

This is a proposal, not a plan. The projects and resource allocations described here represent staff recommendations and alternatives for discussion with the Consortium. Nothing here is final until ratified through the normal governance process.

What this is

The roadmap presents 23 proposed projects across four categories:

• Infrastructure / Fitting Pipeline — tooling, automation, and pipeline improvements
• Domain Expansion — extending force field coverage to new chemical spaces
• Accuracy Improvements — refitting and benchmarking to improve existing parameters
• Usability / Community — documentation, training materials, and community engagement

Each project is annotated with estimated FTE effort (in person-months), pipeline stages, dependencies, success metrics, and go/no-go gates. Projects are marked as either recommended (staff's preferred portfolio) or alternative (lower priority or contingent options).

The total recommended portfolio is sized against available FTE: approximately 2.8 infrastructure FTE, 1–1.5 science FTE (including 0.5 donated), and 0.5 project management FTE over the two-year period.

Repository structure

_projects/          One Markdown file per project (YAML frontmatter + prose body)
data/projects.js    Auto-generated from _projects/ by build.py — do not edit
js/                 ES module JavaScript (graph.js, project.js, utils.js, theme.js)
css/                Stylesheets
index.html          Overview page (dependency graph + project grid)
project.html        Individual project detail page
build.py            Build script: _projects/*.md → data/projects.js
requirements.txt    Python dependencies for build.py
.github/workflows/  GitHub Actions: runs build.py and deploys to GitHub Pages

Editing projects

Each project lives in _projects/<id>.md with YAML frontmatter:

---
id: my-project
title: "My Project"
category: accuracy          # infrastructure | domain | accuracy | usability
recommended: true           # true = recommended, false = alternative
stages:
  - fitting
  - benchmarking
summary: "One-sentence summary shown in the project grid."
fte:
  infrastructure: 2
  science_code: 1
  science_exp: 0.5
  other: 0                  # project management / travel
timeline:
  - milestone: "First release"
    date: "Q3 2026"
metrics:
  - "Metric one"
go_no_go:
  - gate: "Q2 2026"
    condition: "Condition for proceeding"
dependencies: []            # list of project ids this depends on
enables: []                 # list of project ids this unlocks
---

Markdown prose body (goals, benefits, background) goes here.

After editing any .md file, regenerate the data file:

pip install -r requirements.txt   # first time only
python build.py

The GitHub Actions workflow runs build.py automatically on every push to main, so you do not need to commit data/projects.js — it is regenerated at deploy time.

Local development

No build step is needed for the front-end. Open index.html directly in a browser, or serve with any static file server:

python -m http.server 8000

Note: ES modules require a server (not file://), so use the server approach if you want to test JavaScript locally.

Deploying to GitHub Pages

1. Push the repository to GitHub (repo must be public for free GitHub Pages)
2. Go to Settings → Pages and set the source to GitHub Actions
3. The site deploys automatically on every push to main

Acknowledgements

This website was designed and built with significant assistance from Claude (Anthropic). The project content reflects OpenFF staff priorities and judgement; Claude assisted with site architecture, styling, and interactive features.

© 2026 Lily Wang