Accelerated Computational Electrochemical-systems Discovery
This is the GitHub organization for the ARPA-E DIFFERENTIATE award with Carnegie Mellon University (lead), Julia Computing, Citrine Informatics, MIT.
Pinned Repositories
auto-electrocatalyst-discovery
auto_cat
Tools for automated structure generation of catalyst systems
closed-loop-acceleration-benchmarks
Data and scripts in support of the publication "By how much can closed-loop frameworks accelerate computational materials discovery?"
DeepUncertainty.jl
Uncertainty quantification for Deep Learning models in Julia.
dft-input-gen
Python library to generate input files for DFT codes.
dftparse
Simple parsers for DFT codes
EquivariantOperators.jl
GeometricFlux.jl
Geometric Deep Learning for Flux
MHC_DOS
Generalized MHC kinetics for electrochemical interfaces.
pif-dft
Tools for converting from DFT codes into PIF objects
Accelerated Computational Electrochemical-systems Discovery's Repositories
aced-differentiate/EquivariantOperators.jl
aced-differentiate/DeepUncertainty.jl
Uncertainty quantification for Deep Learning models in Julia.
aced-differentiate/auto_cat
Tools for automated structure generation of catalyst systems
aced-differentiate/MHC_DOS
Generalized MHC kinetics for electrochemical interfaces.
aced-differentiate/dftparse
Simple parsers for DFT codes
aced-differentiate/GeometricFlux.jl
Geometric Deep Learning for Flux
aced-differentiate/aced-differentiate.github.io
aced-differentiate/auto-electrocatalyst-discovery
aced-differentiate/closed-loop-acceleration-benchmarks
Data and scripts in support of the publication "By how much can closed-loop frameworks accelerate computational materials discovery?"
aced-differentiate/dft-input-gen
Python library to generate input files for DFT codes.
aced-differentiate/flux12_tests
Comparing Flux 11 vs. 12 on example 1 from AtomicGraphNets
aced-differentiate/pif-dft
Tools for converting from DFT codes into PIF objects
aced-differentiate/project-website
a template for research group sites
aced-differentiate/ReactionMechanismSimulator.jl
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
aced-differentiate/battery-parameter-pipeline
aced-differentiate/www.julialang.org
Julia Project website