first-principles
Utilities for ab initio modeling suite CRYSTAL
T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
Prediction-error optimization. The agent guesses before each experiment. Wrong predictions are the learning signal. One file, zero dependencies. pip install theorist
