Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
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Updated
Sep 16, 2024 - Python
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.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Cellular automata code for alloy nucleation and solidification written with Kokkos
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Band structure unfolding made easy!
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Post-processing toolkit for electronic structure calculations
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
Original implementation of CSPML
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Peridynamics with the Cabana library
Tools for simplifying daily work with the AiiDA workflow engine
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
Web pages for SEAMM
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
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