AntObi
EPSRC Doctoral Prize Fellow @WMD-group led by @aronwalsh at @ImperialCollegeLondon. Focused on data-driven materials discovery.
@WMD-group @ImperialCollegeLondon London
Pinned Repositories
academicCV
LaTeX template for academic CV
aimnetnse
AIMNet-NSE model
AntObi
antobi.github.io
Github repository for my personal website, forked from mmistakes/minimal-mistakes
Atom2Vec
Atom2Vec: a simple way to describe atoms for machine learning
doped
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.
Materials-Project-tip-and-tricks
A collection of notebooks to help use some features of the materials project
ElementEmbeddings
Python package to interact with high-dimensional representations of the chemical elements
phononDB
Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/
SMACT
Python package to aid materials design and informatics
AntObi's Repositories
AntObi/academicCV
LaTeX template for academic CV
AntObi/doped
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.
AntObi/AntObi
AntObi/Atom2Vec
Atom2Vec: a simple way to describe atoms for machine learning
AntObi/atomate2
atomate2 is a library of computational materials science workflows
AntObi/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling
AntObi/aviary
The Wren sits on its Roost in the Aviary.
AntObi/CausalPy
A Python package for causal inference in quasi-experimental settings
AntObi/Chihuahuas
The Impact of Dataset Size on Bayesian Optimization, Insights from the QM9 Dataset
AntObi/CrabNet
Predict materials properties using only the composition information!
AntObi/dragonfly
An open source python library for scalable Bayesian optimisation.
AntObi/gauche
A Library for Gaussian Processes in Chemistry
AntObi/git-into-open-source
🎃 Everything you need to get started with open source. Hacktoberfest contributions accepted here!
AntObi/kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
AntObi/KmdPlus
This module contains a class for treating kernel mean descriptor (KMD), and a function for generating descriptors with summary statistics. This is an original implementation of KMD.
AntObi/mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
AntObi/matgl
Graph deep learning library for materials
AntObi/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
AntObi/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
AntObi/pymatviz
A toolkit for visualizations in materials informatics.
AntObi/pymlff
A lightweight python package for reading and writing VASP ML_AB files
AntObi/pyzeo
Python interface for the zeo++ package
AntObi/qtoolkit
AntObi/ScattBO
ScattBO Benchmark - Bayesian optimisation for materials discovery
AntObi/skipspecies
Distributed representations of atoms, inspired by the Skip-gram model
AntObi/SMACT
Python package to aid materials design
AntObi/smact-feedstock
A conda-smithy repository for smact.
AntObi/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
AntObi/Topological_Analysis
Topological analysis for Li local space, site, pathway in crystal structures
AntObi/XenonPy
XenonPy is a Python Software for Materials Informatics