Software and HPC
6 upcoming events
RNA modifications at the Crossroads of simulations, chemistry and biology
Workshop on RNA modifications using computational methods, chemistry, and biology. Topics include molecular simulations, bioinformatics, and drug design for RNA-modifying enzymes.
Japan Society for Computer Chemistry 2026 Autumn Meeting
The 2026 Autumn Meeting of the Japan Society for Computer Chemistry, co-sponsored by the Japan Society for Molecular Science, will take place in Numazu, Shizuoka, from November 27 to 29, 2026. It is a key event for sharing research in computational chemistry.
Royal Society of Chemistry Theoretical Chemistry Group Graduate Student Meeting
A one-day graduate student meeting organized by the RSC Theoretical Chemistry Group, showcasing computational and theoretical chemistry research. It features a plenary talk, contributed talks, and a poster session, with the Coulson Prize awarded for the best presentation. Travel bursaries and overnight guest rooms are available for students travelling from afar.
Automating atomistic machine learning
This workshop focuses on automating machine-learned interatomic potentials (MLIPs) to make them a routine, accessible tool in computational materials modelling. It covers integrating MLIPs into automation frameworks, tackling challenges like active learning, GPU training, and data provenance. Topics include automating data selection, descriptors, and regression. Key discussions address which parts of MLIP development should be automated, interfacing with DFT infrastructure, the role of pre-trained foundation models and AI agents, and future applications.
All electron DFT with Fleur - a Hands-on Tutorial
The workshop offers hands-on training on the FLEUR code, an all-electron full-potential linearized augmented-plane-wave (FLAPW) implementation. Density functional theory (DFT) is the standard for predicting electronic, magnetic, and structural properties of materials, and FLAPW is a robust, precise method for DFT calculations on crystals, surfaces, and thin films. The training is designed to help users master these techniques and interact directly with the developers of the code.
Fracture of Amorphous Materials Across the Scales
Workshop on reducing carbon emissions in scientific computing by applying the 4R strategy (Refuse, Reuse, Reduce, Repair) to the multiscale simulation of fracture in amorphous materials. It addresses challenges in interdisciplinary communication, collaborative multiscale modeling, and standardized FAIR data sharing through plenary talks, brainstorming, and hands-on tutorials.