A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

All-solution-processed organic optoelectronic devices can enable the large-scale manufacture of ultrathin wearable electronics with integrated diverse functions. However, the complex multilayer-stacking device structure of organic optoelectronics poses challenges for scalable production. Here, we establish all-solution processes to fabricate a wearable, self-powered photoplethysmogram (PPG) sensor. We achieve comparable performance and improved stability compared to complex reference devices with evaporated electrodes by using a trilayer device structure applicable to organic photovoltaics, photodetectors, and light-emitting diodes. The PPG sensor array based on all-solution-processed organic light-emitting diodes and photodetectors can be fabricated on a large-area ultrathin substrate to achieve long storage stability. We integrate it with a large-area, all-solution-processed organic solar module to realize a self-powered health monitoring system. We fabricate high-throughput wearable electronic devices with complex functions on large-area ultrathin substrates based on organic optoelectronics. Our findings can advance the high-throughput manufacture of ultrathin electronic devices integrating complex functions.

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol⁻¹ at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Electrochemical sensor systems with integrated amplifier circuits play an important role in measuring physiological signals via in situ human perspiration analysis. Signal processing circuitry based on organic thin-film transistors (OTFTs) have significant potential in realizing wearable sensor devices due to their superior mechanical flexibility and biocompatibility. Here, we demonstrate a novel potentiometric electrochemical sensing system comprised of a potassium ion (K⁺) sensor and amplifier circuits employing OTFT-based pseudo-CMOS inverters, which have a highly controllable switching voltage and closed-loop gain. The ion concentration sensitivity of the fabricated K⁺ sensor was 34 mV/dec, which was amplified to 160 mV/dec (by a factor of 4.6) with high linearity. The developed system is expected to help further the realization of ultra-thin and flexible wearable sensor devices for healthcare applications.