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)
Frontiers | Crystal Structure Prediction of Binary Alloys via Deep Potential
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction | Journal of Chemical Theory and Computation
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 dielectric ternary oxides from crystal structure prediction and high-throughput screening | Scientific Data
Mlatticeabc: Generic Lattice Constant Prediction of Crystal Materials Using Machine Learning | ACS Omega
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
Perspective: Crystal structure prediction at high pressures: The Journal of Chemical Physics: Vol 140, No 4
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.
Organic crystal structure prediction and its application to materials design | SpringerLink
Connecting theory and experiment
Organic crystal structure prediction and its application to materials design | SpringerLink
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields | Journal of Chemical Theory and Computation
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning | Nature Communications
Crystal structure prediction by combining graph network and optimization algorithm | Nature Communications
PDF) Crystal Structure Prediction and Its Application in Earth and Materials Sciences
Crystal structure prediction in a continuous representative space - ScienceDirect
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)
The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction | The Journal of Physical Chemistry C
Research - Crystallography and Crystal Chemistry Laboratory
Reliable and practical computational description of molecular crystal polymorphs | Science Advances
