Frost research group
Repository for open source codes and input files for the Jarvist Moore Frost research group at Imperial College London.
London
Pinned Repositories
2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop
Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics
GBGA.jl
A work in progress. Graph Based Genetic Algorithm in Julia via MolecularGraph.jl
GPFC.jl
hpc-bin
Jarv's files from the HPC ~/bin
LeadCopperApatite
Modelling the new Lead-Copper apatite proposed room temperature supeconductor
MolGN.jl
Molecular Graph Networks - a work in progress
PolaronQMC.jl
Pigs might just fly.
slack-zotero
Automatically posts new Zotero papers to a Slack/Zulip channel via a webhook
Tethys.jl
Diagrammatic Monte-Carlo (DiagMC) calculation of Frohlich polarons. A WIP.
The-Oracle-of-Zotero
LLM Chain querying a scientific Zotero library, with citations
Frost research group's Repositories
Frost-group/The-Oracle-of-Zotero
LLM Chain querying a scientific Zotero library, with citations
Frost-group/LeadCopperApatite
Modelling the new Lead-Copper apatite proposed room temperature supeconductor
Frost-group/2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop
Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics
Frost-group/PolaronQMC.jl
Pigs might just fly.
Frost-group/hpc-bin
Jarv's files from the HPC ~/bin
Frost-group/Tethys.jl
Diagrammatic Monte-Carlo (DiagMC) calculation of Frohlich polarons. A WIP.
Frost-group/GPFC.jl
Frost-group/GBGA.jl
A work in progress. Graph Based Genetic Algorithm in Julia via MolecularGraph.jl
Frost-group/MolGN.jl
Molecular Graph Networks - a work in progress
Frost-group/Astowell.jl
Fractal fermion nodes
Frost-group/HighThroughputNFAs
High throughput studies of NFA (Non fullerene acceptors) for organic photovoltaic and upconversion
Frost-group/HighThroughputPolarons
High throughput polarons with the Feynman variational approach
Frost-group/PaperOracle.jl
Scientific paper LLM enquirer; a (Julia) work in progress
Frost-group/pathintegraldynamics
Frost-group/PolaronDoubleTimePIMC.jl
Implementing the Imaginary and Real time path integral Monte Carlo method developed by Miladić and Vukmirović
Frost-group/ACE.jl
Parameterisation of Equivariant Properties of Particle Systems
Frost-group/build-instructions
Contains build scripts and instructions for software on a variety of UK HPC resources
Frost-group/ComputationalSolidStatePhysics
Lecture notes & interactive notebooks for computational solid state physics MRes lectures
Frost-group/Frost-group.github.io
Frost-group website; based on alshedivat / al-folio Jekyll theme
Frost-group/momentGW
Frost-group/tbhcnn
Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB model for the InSe nanoribbon; Check the example_variation_one.py to optimize a given Wannier TB model for 2-D black phosphorus.
Frost-group/VASP-infrared-intensities
A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
Frost-group/2024-OpenSourceAntibiotics
Developing a computational approach for open source antibiotic design with machine learning force fields
Frost-group/ACEtb.jl
experimental code for tight-binding hamiltonians
Frost-group/ConjugatedEspaloma
you wait long enough and some drug-design samaritan will do it for you
Frost-group/ml4qm
Machine learning 4 quantum matter conference pages
Frost-group/Nornour
Frost-group/PATHSUM-examples
Implementing published examples for the Makri group PATHSUM code
Frost-group/QuantumDynamics.jl
Bose / Makri / Kundu open quantum system dynamics with real-time path integrals
Frost-group/SMASH.jl
First there was POTATO; now we have reconstituted SMASH