Machine learning interatomic potentials (MLIPs) are rapidly changing the landscape of materials simulation. This post provides a practical walkthrough of using FAIRChem, a powerful MLIP model, to perform geometry optimisation on crystal structures, building upon our previous introduction to the topic.
This comprehensive guide demonstrates how to construct aluminium slab and bulk structures using the Atomic Simulation Environment (ASE) in Python. We explore automated surface generation methods, structural transformations, and best practices for creating simulation-ready geometries in VASP format.
Understanding the role of symmetry in density functional theory calculations is crucial for accurate and efficient materials modelling. The chksymbreak parameter in ABINIT controls how the software handles k-point grid symmetry breaking, with profound implications for both ground-state and response function calculations. This article examines its effects across different calculation types and provides evidence-based guidance for optimal usage.
This guide demonstrates how to extract optimised crystal structures from ABINIT's NetCDF output files using the Abipy library. The workflow presented here simplifies the process of retrieving final geometries, tracking optimisation trajectories, and exporting structures in multiple formats for further analysis.
This article presents a series of sophisticated ABINIT input files demonstrating multi-dataset calculation techniques for aluminium systems, including k-point convergence studies, smearing temperature optimisation, and structural relaxation across diverse crystallographic configurations from bulk FCC to extended slab geometries.
This guide examines advanced dataset configuration techniques in ABINIT, demonstrating how the UDTSET feature enables efficient parametric studies and convergence testing through systematic variation of input parameters across multiple datasets in hydrogen molecular and atomic systems.
This post provides a look into the structure of an input file for ABINIT, a software package used for calculating the properties of materials. We will break down a multi-dataset input file for a simple Hydrogen system to understand the purpose of various key parameters.
This guide presents a series of ABINIT input file examples for silicon calculations, demonstrating various computational workflows including k-point convergence studies, structural optimisation, and band structure calculations. These examples illustrate the effective use of multi-dataset functionality to streamline complex computational tasks in density functional theory.