Linking atomistic energetics to macroscopic rates remains a core challenge in heterogeneous catalysis. This full-day, hands-on workshop takes participants from surface slab setup and adsorption energies (Python/ASE) to working microkinetic models. We use machine-learned interatomic potentials to approximate energetics, then build reaction networks, derive transition-state-theory rate...
This hands-on workshop introduces students to building a basic Retrieval-Augmented Generation (RAG) system. Participants will learn how to index a document corpus using embeddings, implement a vector search retriever, and connect it to a language model for context-aware responses. The session covers key components like vector store, prompt design, and system evaluation. By the end, students...
The Materials Modelling Workshop using Density Functional Theory (DFT) provides postgraduate students, early-career researchers, and interdisciplinary scientists with a solid foundation in computational materials science. DFT is a powerful quantum mechanical method for predicting the structural, electronic, optical, and magnetic properties of materials, enabling the rational design of novel...
Quantum machine learning (QML) is an exciting new field of study which harnesses the laws of quantum mechanics and applies it to classical machine learning models. QML has a wide variety of potential applications spanning many fields which include healthcare and life sciences, climate and sustainability, finance and optimization. Two parallel activities have emerged to pioneer the field of...
This workshop will focus on the integration of geospatial datasets, and deep
learning algorithms for real-time monitoring and forecasting of offshore wind
energy. The session will cover the framework for data retrieval, pre-processing,
integration of remotely sensed datasets and the development of predictive models
to optimize wind turbine performance. After developing the predictive...
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules. The MD method can assist one in obtaining the static quantities and dynamic quantities. This method gives a route to dynamical properties of the system: transport coefficients, time-dependent responses to perturbations, rheological properties and spectra. The atoms and molecules...
GULP is one of the leading materials software for modelling materials using the method of interatomic potentials, likewise CASTEP and CP2K are two of the leading electronic structure codes for modelling materials. In this workshop the theory and a practical guide to how these can be employed to exploit HPC will be taught by developers of these codes.
The ChemShell computational chemistry...
We are writing to propose the inclusion of a one-day workshop on PHITS (Particle and Heavy Ion Transport Code System) as part of the upcoming CHPC National Conference 2025. PHITS is a general-purpose Monte Carlo particle transport simulation code developed under collaboration between Japan Atomic Energy Agency (JAEA) and several institutes all over the world. It can deal with the transport of...
Windows Subsystem for Linux (WSL) is a feature of the Windows operating system that enables you to run a Linux file system, along with Linux command-line tools and graphical user interface (GUI) applications, directly on Windows. Unlike conventional virtual machines such as those run with Oracle Virtualbox or VMWare, WSL requires fewer resources (CPU, memory and storage) and can access all the...
