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The cultivation of pearl millet in India is experiencing important transformations. Here, we propose a new characterization of the pearl millet production environment using the latest available district level data (1998–2017), principal component analysis, and large-scale crop model simulations. Pearl millet cultivation environment can be divided in up to five environments (TPEs). The eastern part of the country (Rajasthan, Haryana, Uttar Pradesh) emerges as the only region where pearl millet cultivation has grown (+0.4 Kha/year), with important yield increase (+51 kg/ha/year), and potential surplus that are likely exported. Important reductions of pearl millet cultivated area in Gujarat (−4.5 Kha/year), Maharashtra and Karnataka (−4 Kha/year) are potentially due to economy-driven transition to other more profitable crops, such as cotton or maize. The potential rain increase could also accelerate this transition. With <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msup><mi>R</mi><mn>2</mn></msup><mo>∈</mo></mrow></semantics></math></inline-formula> [0.15–0.61], the tested crop models reflected reasonably well the pearl millet production system in the A1 (North Radjasthan) and AE1 (South Rajastan and Haryana) TPEs covering the largest area (66%) and production share (59%), especially after the use of a new strategy for environment and management parameters calibration. Those results set the base for in silico system design and optimization in future climatic scenarios.