A Python tool for local chemical space exploration of any structure based on their 3D geometry

AI-Driven Screening and Prediction for Selected Advanced Energy Materials

Repository to host supporting information and code samples for Accelerated DFT

A series of ASE examples, introducing the basic functionality and how to use the interfaces for cp2k, gpaw, lammps, openkim, quantum-espresso and siesta. All dependencies are available on conda-forge.

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.

SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27

Adds Orb Model functionality to LAMMPS via Python wrapping

Machine learning interatomic potential for condensed-phase reactive chemistry

PyTorch Extension Library of Optimized Graph Cluster Algorithms

AIMNet2: Fast, accurate and transferable neural network interatomic potential

Python component for download info from PubCHem and CAS databases

Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

ORB forcefield models from Orbital Materials

Interface materials design toolkit

mBuild recipe to create different surface coating structure.

Build slab models for crystal surfaces.

Automated photo stiching tool. Lets you import a directory of images and then export the autodetected panoramas.

Some python drawing code

Analysis of quantum chemical interactions in molecules and solids.

Distributed system for scaling quantum chemistry computations

Package management made easy

code for ZStruct-2

An open-source & self-hostable Heroku / Netlify / Vercel alternative.

Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.

This repository contains a collection of workgraphs for various codes.

Python3 script extracting geometry from Gaussian output file

Efficient And Fully Differentiable Extended Tight-Binding