Janosh

I'm interested in
🔎 computational materials discovery  🤖 machine learning
💻 software engineering  📊 data visualization.

 Recent

• Matbench Discovery [Paper]

  2023-8-28 Benchmark for machine learning energy models simulating a real-world materials discovery campaign.

• CHGNet [Paper]

  2023-9-14 Pretrained universal neural network potential for charge-informed atomistic modeling published on the Sep 2023 cover of NMI.

• MACE-MP [Paper]

  2023-12-29 Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

• Dielectrics [Paper]

  2024-1-11 Pushing the Pareto front of band gap and permittivity with ML-guided dielectrics discovery incl. experimental synthesis.

• MLIP PES Analysis [Paper]

  2024-05-11 Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning

  Open Source

Sort by commits stars title

• pymatgen

  1405 ⭐ 1003 commits Maintainer

  One of the largest and most popular open source materials analysis codes that defines classes for structures, molecules, slabs, etc. and interfaces seamlessly with various other materials codes. It also powers the Materials Project.

• atomate2

  128 ⭐ 367 commits Maintainer

  atomate2 is a library of computational materials science workflows used by the Materials Project and beyond. It supports multiple DFT codes and downstream analysis tools. Recently, we added machine learning potential-powered structure relaxation workflows.

• Matbench Discovery

  71 ⭐ 323 commits Lead

  Benchmark for machine learning energy models simulating a real-world materials discovery campaign.

• MultiSelect

  271 ⭐ 273 commits Lead

  Keyboard-friendly, accessible and customizable multi-select web component.

• pymatviz

  130 ⭐ 254 commits Lead

  A toolkit for visualizations in materials informatics to complement pymatgen.

• Aviary

  43 ⭐ 234 commits Maintainer

  Compositional, structural and coarse-grained structural ML energy model implementations (Roost, Wren, CGCNN, Wrenformer) with a consistent API.

• TikZ

  185 ⭐ 192 commits Lead

  Collection TikZ figures for concepts in physics/chemistry/ML.

• CHGNet

  199 ⭐ 181 commits Maintainer

  Pretrained universal neural network potential for charge-informed atomistic modeling published on the Sep 2023 cover of NMI.

• Elementari

  126 ⭐ 174 commits Lead

  A library of Svelte components for building interactive web apps with performant chemistry visualizations like periodic tables, Bohr atoms, nuclei, heatmaps, scatter plots.

• jobflow

  87 ⭐ 117 commits Maintainer

  jobflow is a library for writing computational workflows. It provides the plumbing underlying atomate2 and was adopted by several other workflow libraries.

• Tensorboard Reducer

  66 ⭐ 79 commits Lead

  Reduce multiple PyTorch TensorBoard runs to new events/CSV/JSON. Good for model ensembles.

• MatCalc

  42 ⭐ 75 commits Maintainer

  A Python library for calculating materials properties from ML force field potential energy surfaces.

• Normalizing Flows

  1316 ⭐ 73 commits Lead

  Curated list of resources for learning and using normalizing flows, a powerful tool in ML for modeling probability distributions.

• MACE-MP

  383 ⭐ 22 commits Contributor

  Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

• Dielectrics

  7 ⭐ 17 commits Lead

  Pushing the Pareto front of band gap and permittivity with ML-guided dielectrics discovery incl. experimental synthesis.

Notes on Physics

This is a compilation of notes and solutions to problem sheets for some of the physics lectures I took, most of them in Heidelberg. Hopefully, they can be useful to others. If you find errors, please open an issue.

Posts

• New Dielectric Materials

  2024-01-29 Tutorial, Python

• Svelte Action to Highlight Matching Text

  2024-01-28 Svelte, Web Dev, CSS, JavaScript, HTML

• No Non-sense Copy Buttons in SvelteKit

  2023-05-27 SvelteKit, Web Development, User Experience, Coding

• Compile VASP on M1 Mac

  2022-03-28 Guide, Fortran, DFT, Materials Science

• Geometric Bayes Theorem

  2020-10-04 interactive, Bayes theorem, educational, probability, Statistics

• Normalizing Flows

  2019-11-26 Science, Machine Learning, Statistics

• Git Spellchecker

  2019-10-14 Tutorial, Technology

• Training BNNs with HMC

  2019-09-05 Python, Machine Learning, Statistics, Science

• Gatsby Interactive Plots

  2019-08-30 JS, Tutorial, Web Dev, Science

• useDarkMode

  2019-07-01 JS, Tutorial, Web Dev

• useQueryParam

  2019-06-15 JS, Tutorial, Web Dev

• Sticky Active Smooth Responsive ToC

  2019-06-11 Design, JS, Tutorial, Web Dev

• Hamiltonian Monte Carlo - A Conceptual Introduction

  2019-05-01 Physics, Statistics, Science

• Conda Auto Env

  2019-04-23 Tutorial, Python

• JS media queries with React hooks

  2019-04-08 Web Dev, Tutorial, JS

• Exclude drafts from production in Gatsby

  2019-03-19 Web Dev, Tutorial, JS

• Google Maps + React Hooks

  2019-03-19 Web Dev, Tutorial, JS

• Gatsby Blog with Disqus comments

  2019-03-03 Web Dev, Tutorial, JS

• What is renormalization?

  2019-02-23 Physics, Science

• React Hooks Modal

  2019-01-13 JS, Web Dev, Tutorial

• Two-Loop Hyperparameter Optimization

  2018-11-23 Machine Learning, Python, Tutorial, Statistics

• Masonry Layout with CSS Grid

  2018-11-14 Design, Web Dev, Tutorial, JS

• Custom search with Algolia in Gatsby

  2018-11-02 Web Dev, Tutorial, JS