utf
Lecturer in Chemistry at Imperial College London | Leads the @virtualatoms lab
@virtualatomsLondon
Pinned Repositories
IFermi
Fermi surface generation, analysis and visualisation.
amset
Electronic transport properties from first-principles calculations
robocrystallographer
Automatic generation of crystal structure descriptions.
atomate2
atomate2 is a library of computational materials science workflows
jobflow
jobflow is a library for writing computational workflows.
sumo
Heavyweight plotting tools for ab initio calculations
bapt
Band alignment plotting tool
kramers-kronig
Calculate the real part of the dielectric function from the imaginary part
pymlff
A lightweight python package for reading and writing VASP ML_AB files
utf's Repositories
utf/pymlff
A lightweight python package for reading and writing VASP ML_AB files
utf/bapt
Band alignment plotting tool
utf/kramers-kronig
Calculate the real part of the dielectric function from the imaginary part
utf/DataAnalyticsChemistry
Workshop material for Data Analytics in Chemistry course
utf/materials-toolbox
A collection of scripts to help with general comp chem hpc work
utf/tetrados
generate a tetrahedron density of states from a band structure
utf/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
utf/automatminer
An automatic "black-box" yet interpretable engine for predicting materials properties.
utf/CarrierCapture.jl
Package to compute trap-assisted electron and hole capture in semiconducting compounds
utf/Chem_LLM_Hackathon
Repository for the Imperial 2023 large language model hackathon.
utf/crystaltoolkit
Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website. Project led by @mkhorton.
utf/custodian
A simple, robust and flexible just-in-time job management framework in Python.
utf/dotfiles
My dotfiles
utf/emmet
Be a master builder of databases of material properties. Avoid the Kragle.
utf/fireworks
The Fireworks Workflow Management Repo.
utf/homebrew-matsci
Scientific software useful for materials science for the Homebrew package manager
utf/IFermi
utf/intellij-colors-solarized
Solarized Colorscheme for IntelliJ IDEA
utf/joblib
Computing with Python functions.
utf/Kabsch_interpolation
Code for Kabsch interpolation
utf/maggma
MongoDB aggregation machine
utf/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
utf/matminer
data mining for Materials Science
utf/monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
utf/mp-bldap
utf/pawpyseed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
utf/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
utf/toxiclibsjs-examples
Repo for toxiclibs.js website and examples
utf/utf.github.io
Source for the personal website of Alex Ganose
utf/workshop
The Materials Project Workshop Curriculum