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[Display omitted] • Considering strain and doping, HER on anti-perovskite Ni 3 InN is first calculated. • HER on Ni 3 InN is divided into two steps, with multiple sites participating together. • Selected 4 out of 20 dopants to improve HER catalytic performance: Pt > Zr > V > Ir. • Strain is helpful for some catalysts, e.g. +2 %, +1% for Pt, +1% for Zr doped Ni 3 InN. • While, for some HER catalysts (e.g. V, Ir doped Ni 3 InN), applying strain is harmful. Anti-perovskites are considered as promising high-efficiency catalysts for hydrogen evolution reaction (HER) due to their low cost, adjustable composition, and small water dissociation kinetic barriers. Accounting strain effects, transition metal doping effects and solvent effects, we calculate HER micro-mechanism on anti-perovskite Ni 3 InN and conclude that HER on Ni 3 InN can be divided into two steps, rapid proton adsorption at the Bridge site and favorable H 2 desorption at the Hollow site. We obtained 2 doping elements (Pt and Ir) from 20 transition metal elements that can enhance HER catalytic performance of Ni 3 InN. It is worth noting that applying a certain strain is beneficial for the catalytic performance of some doped Ni 3 InN (e.g. +2 %, +1% for Pt), while harmful for others (e.g. Ir). Our work provides a new perspective for the application of anti-perovskites in HER, which is meaningful for the development of HER catalysts. [ABSTRACT FROM AUTHOR]