AntObi
EPSRC Doctoral Prize Fellow @WMD-group led by @aronwalsh at @ImperialCollegeLondon. Focused on data-driven materials discovery.
@WMD-group @ImperialCollegeLondon London
AntObi's Stars
materialsproject/reaction-network
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
materialsvirtuallab/nano281
Data Science for Materials Science
cersonsky-lab/unsupervised-ml
This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"
orex/supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
mir-group/phoebe
A high-performance framework for solving phonon and electron Boltzmann equations
JanPalasek/pretty-jupyter
Creates dynamic html report from jupyter notebook.
materialsvirtuallab/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
JARVIS-Materials-Design/jarvis-tools-notebooks
A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/
wolverton-research-group/periodic-table-plotter
Make periodic table map plots and pettifor-style trend plots.
tsycstang/colab_gpaw
GPAW install and test in Google Colaboratory
HarisIqbal88/PlotNeuralNet
Latex code for making neural networks diagrams
atomistic-machine-learning/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
eriklindernoren/ML-From-Scratch
Machine Learning From Scratch. Bare bones NumPy implementations of machine learning models and algorithms with a focus on accessibility. Aims to cover everything from linear regression to deep learning.
codecrafters-io/build-your-own-x
Master programming by recreating your favorite technologies from scratch.
papers-we-love/papers-we-love
Papers from the computer science community to read and discuss.
e3nn/e3nn
A modular framework for neural networks with Euclidean symmetry
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
gabkrenzer/vaspMD
A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD) and Machine Learning Force Field Moelcular Dynamics (MLFF-MD) calculations using VASP, and post-processing tools. Scripts and files are designed to be easily modified to suit your own objectives.
kavanase/vaspup2.0
VASP Convergence Testing (for Energy & Dielectric Constants)
Chengcheng-Xiao/VASP_OPT_AXIS
Fix lattice component(s) during relaxation in VASP
pkienzle/periodictable
Extensible periodic table for python
AndrewFalkowski/CoCoCrab
Co-Optimization of Composition in CrabNet
sparks-baird/chem_wasserstein
A high performance mapping class to construct ElM2D plots from large datasets of inorganic compositions.
a-ws-m/zotenote
A VSCode extension that allows you to easily create literature notes with bibliographic information from Zotero.
sparks-baird/CBFV
Tool to quickly create a composition-based feature vector
janosh/pymatviz
A toolkit for visualizations in materials informatics.
bjmorgan/kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
materialsproject/workshop
The Materials Project Workshop Curriculum
QijingZheng/VASP_XDATCAR
A python class for parsing VASP XDATCAR from molecular dynamics