Computer models that predict material properties at the atomic level usually require long, manual tuning. To work accurately, the model needs to see many examples — how atoms are arranged and how they interact. Scientists spend weeks hand-picking these examples. The new program AutoPot does it all by itself.

AutoPot works like an autopilot: it chooses which atomic configurations to show the model, runs the necessary calculations, and monitors the process. If the model makes a mistake, the program adds new examples to correct the error. AutoPot is built on two tools: BlackDynamite, which performs many calculations simultaneously, and Motoko, which manages their sequence.

Thanks to its flexibility, AutoPot is easy to extend: researchers can add their own calculation methods without rewriting the entire code. It's like a construction set where the parts are interchangeable. The program already supports popular modeling methods, and in the future, others can be plugged in.