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Crystal structure prediction: reflections on present status and challenges.

Artem R Oganov1

  • 1Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel St., Moscow 143026, Russia. a.oganov@skoltech.ru.

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Summary

Crystal structure prediction (CSP) has advanced significantly, enabling discoveries in materials science and drug design. Major challenges persist, driving ongoing research and innovation in this exciting computational field.

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Area of Science:

  • Computational materials science
  • Drug discovery
  • High-pressure chemistry
  • Geophysics and planetary science

Background:

  • Crystal structure prediction (CSP) was once considered impossible.
  • CSP is now a vital tool across diverse scientific disciplines.
  • Significant progress has been made, yet substantial challenges remain.

Purpose of the Study:

  • To summarize the advancements in crystal structure prediction.
  • To highlight the key challenges and open questions in the field.
  • To underscore the continued excitement and research potential in CSP.

Main Methods:

  • This section is a concluding remark, summarizing progress and challenges.
  • Focuses on a qualitative review of the field's development.
  • No specific experimental or computational methods are detailed.

Main Results:

  • CSP has transitioned from an impossible task to a thriving research area.
  • Numerous discoveries have been facilitated by CSP in materials science, drug design, and Earth/planetary science.
  • The field is characterized by continuous progress and evolving challenges.

Conclusions:

  • The field of CSP has seen remarkable progress, exceeding initial expectations.
  • Despite advancements, significant challenges necessitate further research and development.
  • CSP remains a dynamic and exciting field with vast potential for future discoveries.