Generate a molecular junction (electrode-molecule-electrode) with FCC111 gold electrodes.

Adobe Swatch Exchange file format parser written using the python construct library.

Updated version of Chris Mohler's python-fu script, to import ASE (Kuler, Color CC) palettes into GIMP

ASE Calculator for DC-DFTB-MD

A simple ASE calculator for psi4

GoOutSafe a monolith web app that implements some cool features to survive during this covid19 Pandemic. This web app is developed during the Advanced Software Engineering course by the Univerisity of Pisa 💻

CrewP is creeping with IO of computational electronic structure packages.

A python package to allow .ase and .aseprite files to be loaded into pygame

A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.

University project where a command line software called Ale was developed. Ale runs molecular dynamics simulations, at lowest effort. It was designed to be user friendly with config-files specifying simulations. The simulations can be run on e.g. supercomputers in parallel to achieve high throughput when simulating material properties.

Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals

In this project, we designed a file sharing application with a usable GUI, that users can use to share files over the internet. When two parties can exchange files/messages in a secure way using both symmetric and asymmetric key approaches. The shared file is encrypted/decrypted with the AES algorithm generating symmetric. Then an RSA algorithm …

This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties.

Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

Blender ASE Export Script

Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.

Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.

ASE calculator for STATE code