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Crystal Form Prediction


What Is Crystal Form Prediction?

The crystal structure can strongly affect properties such as stability and bioavailability of a drug, and ultimately affect the therapeutic performance of a drug. Crystal form prediction is a new method for crystal structure analysis of drug molecules through computer simulation, which can screen out a small number of potential crystal structures with clear targets, thus helping researchers to simplify experimental steps. Crystal structure prediction (CSP) technique is a method mainly to find the most thermodynamically stable crystal structure, which enables to determine the most energetically favorable crystal arrangement in a solid without any experimental information. This technology has diversified applications in different links in the field of drug solid-state research and development.

Blind test of crystal structure prediction successfully predicts a model drugBlind test of crystal structure prediction successfully predicts a model drug [1]

What We Do in Crystal Form Prediction

Relying on cutting-edge algorithms and huge computing resource support, Alfa Chemistry provides fast and high-precision crystal form prediction services, including organic and inorganic crystal structure prediction. Our CSP services cover a variety of systems, from polymorphs, salts, co-crystals, to hydrates/solvates, etc. Our capabilities include:

  • Various Search Algorithms Available
    Our available search algorithms include, but are not limited to, random search, evolutionary algorithms, Bayesian optimization, particle swarm optimization (PSO) methods, Monte Carlo simulated annealing (MCSA) methods, and quadratic approximation-based forecasting.
  • Construction of Lattice Energy Model
    Lattice energy is the most commonly used metric when predicting and ranking candidate crystal structures. We use different models at various stages of CSP. In the early stages of CSP research, the force field approach was a more reliable and computationally tractable model. In later stages of CSP, due to the reduced number of candidate structures, energy models with improved accuracy and cost, such as periodic DFT-D methods, can be chosen.
  • Free Energy Evaluation Model
    Unlike the lattice energy evaluated at 0 K, at finite temperature and pressure, the stability is determined by the Gibbs free energy. Common theoretical models used for free energy calculations include lattice dynamics (LD) theory and molecular dynamics (MD) simulations.

Example of a multi-stage approach to CSPExample of a multi-stage approach to CSP [2]

Applications of CSP Technology

  • Prediction of properties of crystal forms in early drug discovery (including solubility, morphology, mechanical properties, etc.)
  • Comparison of crystal structures to determine the energy ranking of experimental crystals
  • Recommended experimental conditions, as a theoretical guide for the experimental preparation of new crystal forms
  • Risk assessment of crystalline transformation
  • Supplementary experimental solid form screening

Choose Alfa Chemistry

At Alfa Chemistry, we employ an integrated approach to predicting pharmaceutical crystalline forms that combines advanced computational modeling techniques with our team's extensive experience in crystallization and solid-state chemistry. This approach allows us to accurately predict the thermodynamically most stable crystalline form of a drug molecule and identify any potential polymorphs or solvates that may be relevant to your project. Contact us today to learn more about how we can help you unlock the full potential of your drug molecules.


  • Andrei V. Kazantsev, et al. International Journal of Pharmaceutics, 2011, 418, 2, 168-178.
  • Pantelides, C.C., et al. Topics in Current Chemistry, 2014, 345.
  • Bowskill, David H., et al. Annual Review of Chemical and Biomolecular Engineering, 2021, 12, 593-623.

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