Combing the physical chemistry theories, artificial intelligence methods, and expertise in solid state chemistry, XtalPi empowers the pharmaceutical R&D process through the "experimental + computational" approach. By integrating modern laboratories and digital platforms, solid state R&D processes were efficiently promoted by the close interactions and fast iteration of experimental and computational progress.

  • "Experimental + Computational" R&D Mode

    XtalPi builds a platform integrating computational and experimental R&D capabilities, which takes full advantages of our data and service platform equipped with massive cloud computation resources. This mode can continuously optimize and iterate research and development results, accelerating the drug development process compared to traditional pharmaceutical solid-state research methods.

  • Extensive Project Experience

    XtalPi pharmaceutical solid form R&D team has extensive project experience, and has promoted a lot of small molecule pipelines to the IND (Investigational New Drug) application stage.

  • Key Customers

    Xtalpi provides pharmaceutical solid state R&D services to hundreds of customers around the world. Our key accounts cover 75% of the global TOP 20 pharmaceutical companies and major top pharmaceutical enterprises in China. 

  • Research Capability

    XtalPi has been certified as a national high-tech enterprise in China. Our pharmaceutical solid state R&D team continues cutting-edge technological innovation. high-level academic papers in influential journals have been published and frequently cited.
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Automated Solid-State R&D Laboratory

Feature Platforms

Automated Solid-state Chemistry Screening and Selection
The intelligent automated solid-state chemistry screening platform developed by XtalPi combines experimental techniques, crystallographic expertise, and intelligent automation. It is an important constituent of the new generation drug development services by XtalPi. By combining human labor and machine automation, lower cost and higher productivity can be achieved to accelerate pharmaceutical research and development (R&D) processes.
Application scenarios
  • Polymorph screening

  • Salt screening

  • Cocrystal screening

  • Single crystal preparation

XtalCSP™ Crystal Structure Prediction (CSP)
Crystal structure prediction performs the global search of crystal structures of the target molecule and the other optional components in the corresponding searching space, aiming at the crystal structure of the thermodynamically stable crystalline form and the relative stability between stable forms. Our CSP services cover a variety of systems including polymorphs, salts, cocrystals, hydrates/solvates, etc.

Application scenarios

  • Cross validation between predicted forms and experimental forms to determine the energy ranking of experimentally obtained crystals

  • Risk assessment of form conversio

  • Recommendation of experimental conditions to prepare novel crystalline forms

  • Property predictions (solubility, morphology, mechanical properties, etc.) of crystalline forms in early-stage drug discovery

MicroED crystal structure analysis
Xtalpi has developed the highly automated MicroED crystal structure analysis platform,which requires only a small amount (mg) of powder sample instead of single crystal. Using the platform, a high-precision crystal structure can be determined within 1 day. Xtalpi has successfully completed the crystal structure analysis of more than 100 small molecule drugs.
Application scenarios:
  • Polymorph screening

  • Salt screening

  • Cocrystal screening

  • Single crystal preparation

X-ray powder diffraction(XRPD)

Solid State Analytical Laboratory

Solid State R&D Laboratory


Micro-electron diffraction (MicroED)