This is something of a recommend reading list. It contains keystone papers for structure prediction methods, as well as a few personal favourites surrounding the field.

CSP Blind Tests

• “The seventh blind test of crystal structure prediction: structure generation methods“
  L. M. Hunnisett et al, Acta Crystallogr. B, 2024, 80, 517-547
• “The seventh blind test of crystal structure prediction: structure ranking methods“
  L. M. Hunnisett et al, Acta Crystallogr. B, 2024, 80, 548-574
• “Report on the sixth blind test of organic crystal structure prediction methods“
  A. M. Reilly et al, Acta Crystallogr. B, 2016, 72, 439-459
• “Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test”
  D. A. Bardwell et al, Acta Crystallogr. B, 2011, 67, 535-551
• “Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test“
  G. M. Day et al, Acta Crystallogr. B, 2009, 65, 107-125
• “A third blind test of crystal structure prediction“
  G. M. Day et al, Acta Crystallogr. B, 2005, 61, 511-527
• “Crystal structure prediction of small organic molecules: a second blind test“
  W. D. S. Motherwell at al, Acta Crystallogr. B, 2002, 58, 647-661
• “A test of crystal structure prediction of small organic molecules“
  J. P. M. Lommerse et al, Acta Crystallogr. B, 2000, 56, 697-714

Landmark and Interesting Method Papers

• “Generation of possible crystal structures from molecular structure for low-polarity organic compounds“
  A. Gavezzotti, J. Am. Chem. Soc. 1991, 113, 4622–4629
• “Efficient Sampling of Atomic Configurational Spaces“
  L. B. Pártay, A. P. Bartók and G. Csányi, J. Phys. Chem. B, 2010, 114, 10502–10512
• “Ab initio random structure searching“
  C. J. Pickard and R. J. Needs, J. Phys.: Condens. Matter, 2011, 23, 053201
• “Scaling deep learning for materials discovery“
  A. Merchant, S. Batzner, S. S. Schoenholz, M. Aykol, G. Cheon and E. D. Cubuk, Nature, 2023, 624, 80-85
• “Optimality guarantees for crystal structure prediction“
  V. V. Guzev, D. Adamson, A. Deligkas, D. Antypov, C. M. Collins, P. Krysta, I. Potapov, G. R. Darling, M. S. Dyer, P. Spirakis and M. J. Rosseinsky, Nature, 2023, 619, 68-72
• “Rapid prediction of molecular crystal structures using simple topological and physical descriptors“
  N. Galanakis and M. E. Tuckerman, Nat. Commun., 2024, 15, 9757
• “A generative model for inorganic materials design“
  C. Zeni et al, Nature, 2025, 639, 624-632
• “Generative AI for crystal structures: a review”
  P.-P. De Breuck, H.-C. Wang, G.-M. Rignanese, S. Botti, and M. A. L. Marques, npj Comput Mater, 2025, 11, 370
• “A Conceptual Framework for the Crystallizability of Organic Compounds”
  van de Streek et al, J. Am. Chem. Soc., 2025, xx, xx

Other Modelling Papers

• “Phase transitions and cluster structures of the new finite range Lennard-Jones like model“
  O.-F. Adesida, S. Havens and L. B. Partay, Arxiv, arXiv:2407.14688

Other Crystallography Papers

• “Packing Problems: High Z′ Crystal Structures and Their Relationship to Cocrystals, Inclusion Compounds, and Polymorphism“
  K. M. Steed and J. W. Steed, Chem. Rev. 2015, 115, 2895–2933
• “A lot to unpack: a decade in high Z′ crystal structures“
  P. G. Waddell, CrystEngComm, 2025, 27, 578-589