A complete description of thermodynamic stabilities of molecular crystals | PNAS
Organic crystal structure prediction and its application to materials design | SpringerLink
Crystals | Free Full-Text | Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties
Reliable and practical computational description of molecular crystal polymorphs | Science Advances
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
Highly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula | Scientific Reports
The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction | The Journal of Physical Chemistry C
High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations - RSC Advances (RSC Publishing)
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography | Journal of the American Chemical Society
Crystal structure prediction with machine learning-based element substitution - ScienceDirect
Crystal structure prediction in a continuous representative space - ScienceDirect
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
Perspective: Crystal structure prediction at high pressures: The Journal of Chemical Physics: Vol 140, No 4
Crystals | Free Full-Text | Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields | Journal of Chemical Theory and Computation
Crystal structure prediction – Tuckerman Research Group
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
Crystal structure prediction by combining graph network and optimization algorithm | Nature Communications
Research - Crystallography and Crystal Chemistry Laboratory
High dielectric ternary oxides from crystal structure prediction and high-throughput screening | Scientific Data
Crystals | Free Full-Text | Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties
Prediction and Calculation of Crystal Structures: Methods and Applications | SpringerLink
Crystals | Free Full-Text | First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2
PDF) Crystal Structure Prediction and Its Application in Earth and Materials Sciences
Recent trends on density functional theory–assisted calculations of structures and properties of metal–organic frameworks and metal–organic frameworks-derived nanocarbons | Journal of Materials Research | Cambridge Core
Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning | Journal of the American Chemical Society
