Stars
Instructions and exercises for the hands-on sessions of AMS25.
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
These are examples of scripts used for producing the main results of the paper J. Chem. Theory Comput. 2025, 21, 16, 8130–8141.
Repository of tutorials given at the School on Machine Learning for Molecules and Materials Research (ML4MMR), held in Zadar, Croatia (June 9, 2025 - June 13, 2025).
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
A curated collection of authoritative sources that established the foundations, provide enduring reference, and inform contemporary study in theoretical physics.
Program for tracking HPC compute jobs submitted on a cluster.
A simple tool for unwrapping ASE-readable atomic structures.
Repository of exercises for the Hands-on Workshop on Density Functional Theory held in Brno, February 2022
Some useful scripts for preparing, running and postprocessing Phonopy calculations using Quantum ESPRESSO on a cluster running Slurm.
(Experimental) code for scraping scientific journals to get statistics on the length of peer review.