I am Jan, the group leader for Materials Informatics at the Max-Planck Institut for Sustainable Materials, where I apply methods from computer science including machine learning to discover novel materials. In addition, I lead the development of the pyiron workflow framework with a focus on performance, stability and standardization and maintain over 800 materials informatics related software packages on conda-forge to enable reproducible materials science.
Contributions to the pyiron project:
| Name | Description | Documentation | Conda Package |
|---|---|---|---|
| pyiron/atomistics | Interfaces for atomistic simulation codes and workflows | 📚 | 📦 |
| pyiron/executorlib | Up-scale python functions for high performance computing | 📚 | 📦 |
| pyiron/pylammpsmpi | Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook | 📚 | 📦 |
| pyiron/pyiron_meltingpoint | A fully automated approach to determine the melting temperature of crystalline unary materials using the interface method | 📚 | |
| pyiron/pysqa | Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation | 📚 | 📦 |
| Name | Description | Documentation | Conda Package |
|---|---|---|---|
| LangSim | Large Language Model (LLM) agents for atomistic simulations in computational materials science | 📚 | |
| SusMet Lecture | Supplementary Information for the Lecture on Density Functional Theory | 📚 |
Contributions to open-source projects during my Postdoc at Los Alamos National Lab:
| Name | Description | Documentation | Conda Package |
|---|---|---|---|
| lanl/architector | A 3D chemical structure generation software package designed to take minimal 2D information about ligands and metal centers and generates chemically sensible 3D conformers and stereochemistry of the organometallic compounds | 📦 | |
| FitSNAP/FitSNAP | Software for generating SNAP machine-learning interatomic potentials | 📚 | 📦 |
| lanl/hippynn | A modular library for atomistic machine learning with pytorch | 📚 | 📦 |
Contributions to the conda-forge community
| Name | Description | Documentation | Conda Package |
|---|---|---|---|
| conda-forge-contribution | A template repository to gather the packages a given Github user contributed to the conda-forge community | ||
| shared-conda-environment | A template repository to build conda environments using Github Actions for sharing with multiple users or to setup the same environment on multiple computers | ||
| pyiron/conda_subprocess | Run a subprocess or python function in a separate conda environment | 📦 |
| Name | Description | Documentation | Conda Package |
|---|---|---|---|
| gmailsorter | Similarity based email sorting for Google Mail using RandomForest classifiers | 📚 | 📦 |
| pyauthenticator | Similar to the Google authenticator just written in Python to automate annoying two factor authentication | 📦 | |
| pymov2gif | Convert *.mov files from Mac OS X screen recordings to *.gif files for uploading on Github | 📦 |