Prediction and Calculation of Crystal Structures: Methods and Applications | SpringerLink
Connecting theory and experiment
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
Crystal structure prediction – Tuckerman Research Group
Research - Crystallography and Crystal Chemistry Laboratory
High dielectric ternary oxides from crystal structure prediction and high-throughput screening | Scientific Data
Organic crystal structure prediction and its application to materials design | SpringerLink
Frontiers | Crystal Structure Prediction of Binary Alloys via Deep Potential
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
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations - RSC Advances (RSC Publishing)
Mlatticeabc: Generic Lattice Constant Prediction of Crystal Materials Using Machine Learning | ACS Omega
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
Reliable crystal structure predictions from first principles | Nature Communications
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
Crystal structure prediction by combining graph network and optimization algorithm | Nature Communications
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
Highly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula | Scientific Reports
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
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
Crystal structure prediction – Tuckerman Research Group
A complete description of thermodynamic stabilities of molecular crystals | PNAS
PDF) Crystal Structure Prediction and Its Application in Earth and Materials Sciences
