🛠️ Tools & Open-Source Software
We believe in delivering useful, not just fancy tools. Everything below is developed or actively maintained by the AI4PhysSci Lab and released openly, following the modular Simulator → Emulator → Sampler → Predictor → Evaluator & Agent pipeline.
🔗 Full code base: github.com/AI4QC. Issues, pull requests, and collaborations are all welcome — see Openings if you would like to build these with us.
CatDT-GS
🤖 AgentA self-evolving multi-agent system (digital twin) for autonomous heterogeneous catalysis discovery.
PRIS
🔎 Evaluator/🤖 AgentPlausibility Rules for Inorganic Structures: eight one-line laws, found by autonomous agents that proposed, tested and refuted two million candidates, that judge whether a crystal structure is physicochemically plausible and name the mechanism that fails. Cheap enough to screen a generator's output before any DFT.
More projects are still in a private or pre-release state and will appear here once published. If a repository you need is not yet public, feel free to contact us.