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
Jun 5, 2024 - Python
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
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 ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Peridynamics with the Cabana library
Notes of Computational Materials Science: From Algorithm principle to Code Implementation
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Post-processing toolkit for electronic structure calculations
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
The core of the SEAMM environment and graphical interface.
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Web pages for SEAMM
Package providing base types for representing/manipulating periodic crystal structures.
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
repo for LLM for Materials and Chemistry Hackathon 2024
Molsystem provides a general class for handling molecular and periodic systems
CMSO - Computational Material Sample Ontology
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