Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
A Virtual Machine for computational materials science
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Band structure unfolding made easy!
Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
Post-processing toolkit for electronic structure calculations
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
The core of the SEAMM environment and graphical interface.
Helpers for working with pymatgen structure graphs.
Grand canonical optimization of grain boundary phases.
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems
Tools for simplifying daily work with the AiiDA workflow engine
A command-line tool and Mac App for opening Quantum ESPRESSO files with VESTA
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
MPDD Calculator for Atomistic Line Graph Neural Network Deployment
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