Crystal Structure Prediction

XtalPi provides state-of-the-art crystal structure prediction (CSP, also known as polymorph prediction) technology that is pertinent throughout the drug development process and applicable across the biopharmaceutical industry. Combining quantum physics, artificial intelligence, and cloud HPC,  XtalPi’s CSP technology offers reliable, highly accurate predictions for complex molecular systems within days to weeks, and provide crucial insights on important physicochemical characteristics of the drug molecule, which makes it the industry’s best solution for drug solid-state screening and designing.


Development Process

Identifying the best solid form candidates at early stages will support decision-making on solid form development in later stages, such as formulation and manufacturing, and contribute to increased probability of success.


Clinical Trial Success

A better understanding of molecular packing in co-crystals enables rational design of free forms, hydrates, salts, and cocrystals with better solubility and stability.


IP Security and Shelf Life

Understanding the complete landscape of stable and metastable forms minimizes risk of patent challenges and empowers patent lifecycle management. 

Example Cases


XtalPi's intelligent conformational analysis algorithms find all low-energy isomers to ensure full coverage of conformational space.

Stage 1

System Analysis

Conformational analysis of 2D molecular structure and project plan development

XtalPi broadly searches conformational space using force fields customized to each molecular system to provide an intermediate ranking result containing essential information about the crystal structure landscape.

Stage 2

Targeted Search

Rapid searching of conformational space to uncover most meaningful crystal structures

XtalPi employs dispersion-corrected high-precision density functional theory to accurately rank crystal polymorphs at 0 Kelvin.

Stage 3

Exhaustive Search

Rigorous searching and ranking of the crystal structure landscape

In addition to free energy analysis, XtalPi's AI- and physics-based algorithms can predict an array of chemical and physical properties. Get in touch to find out how XtalPi CSP can accelerate and de-risk your pipeline project.

Stage 4+

Room Temperature Ranking

High-speed free energy analysis provides relative stabilities at ambient temperatures



CSP Visualization and Analysis

A powerful and interactive tool for delivering crystal structure predictions