From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. | Semantic Scholar
Crystal structure prediction – Tuckerman Research Group
Highly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula | Scientific Reports
Frontiers | Crystal Structure Prediction of Binary Alloys via Deep Potential
PDF) Crystal Structure Prediction and Its Application in Earth and Materials Sciences
Organic crystal structure prediction and its application to materials design | SpringerLink
Organic crystal structure prediction and its application to materials design | SpringerLink
Crystals | Free Full-Text | First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields | Journal of Chemical Theory and Computation
Molecular Crystal Structure Prediction - ScienceDirect
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
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction | Journal of Chemical Theory and Computation
The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction | The Journal of Physical Chemistry C
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
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
High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations - RSC Advances (RSC Publishing)
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
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning | Nature Communications
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
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
Connecting theory and experiment
Crystal structure prediction with machine learning-based element substitution - ScienceDirect
