Codes for automating standard VASP and VASP-related calculations.

Data mining for materials science

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

codes for advanced catalysis simulation

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

NequIP is a code for building E(3)-equivariant interatomic potentials

A simple, robust and flexible just-in-time job management framework in Python.

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

band plot using python matplotlib

A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.

Solvation model for the plane wave DFT code VASP.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

This is a simple script to plot energy profile diagrams using Python and matplotlib.

Parallel global optimization of gas phase and surface systems

A grain boundary generation code

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Packmol - Initial configurations for molecular dynamics simulations

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Public development project of the LAMMPS MD software package

Everything you need to perform a Surface Charging calculation for studying electro-catalytic systems.

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io