Concept
Crystal structure prediction
Publications associées (33)
Controlling the crystal structure of succinic acid via microfluidic spray-drying
Esther Amstad, Aysu Ceren Okur
Many properties of materials, including their dissolution kinetics, hardness, and optical appearance, depend on their structure. Unfortunately, it is often difficult to control the structure of low molecular weight organic compounds that have a high propen ...
ROYAL SOC CHEMISTRY2023NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning
Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...
EPFL2023Machine-learned interatomic potentials: Recent developments and prospective applications
High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...
Heidelberg2023New methods for structure determination and speciation by NMR crystallography
NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...
EPFL2022Physics-enhanced machine learning with symmetry-adapted and long-range representations
Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...
EPFL2021