quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
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Updated
Jul 6, 2024 - Python
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Post-processing toolkit for electronic structure calculations
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Tools for simplifying daily work with the AiiDA workflow engine
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 SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
A SEAMM plug-in for building periodic boxes of fluid using Packmol
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Read and write forcefields, assigns them to molecules, and create energy expressions.
Utility classes and functions that support other MolSSI tools
The core of the SEAMM environment and graphical interface.
Band structure unfolding made easy!
Molsystem provides a general class for handling molecular and periodic systems
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.
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
Custom widgets to support the MolSSI Framework
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