Validation of dispersion-corrected density functional theory calculations for the crystal structure prediction of molecular salts: a crystal structure prediction study of pyridinium chloride - CrystEngComm (RSC Publishing)
Reliable crystal structure predictions from first principles | Nature Communications
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields | Journal of Chemical Theory and Computation
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
Research - Crystallography and Crystal Chemistry Laboratory
Crystal structure prediction – Tuckerman Research Group
High dielectric ternary oxides from crystal structure prediction and high-throughput screening | Scientific Data
Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning | Journal of the American Chemical Society
Highly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula | Scientific Reports
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
From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. | Semantic Scholar
Crystals | Free Full-Text | First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2
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
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
Organic crystal structure prediction and its application to materials design | SpringerLink
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction | Journal of Chemical Theory and Computation
Crystal structure prediction with machine learning-based element substitution - ScienceDirect
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning | Nature Communications
Crystal structure prediction with machine learning-based element substitution - ScienceDirect
The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction | The Journal of Physical Chemistry C
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
