Andrew S. Rosen's Projects
Andrew's GitHub profile
atomate2 is a library of computational materials science workflows
Crystal graph convolutional neural networks for predicting material properties.
A Python package to generate collaborator info for NSF COA forms
Pythonic tool for running machine-learning/high performance/quantum-computing workflows in heterogenous environments.
A simple, robust and flexible just-in-time job management framework in Python.
Deploy Dask on job schedulers like PBS, SLURM, and SGE
Be a master builder of databases of material properties. Avoid the Kragle.
Globus Compute: High Performance Function Serving for Science
jobflow is a library for writing computational workflows.
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
MongoDB aggregation machine
Graph deep learning library for materials
MATLAB program for microkinetic modeling in catalysis
Python code to initialize adsorbates on MOFs
High-throughput DFT of MOFs using ASE/VASP
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.
MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
Parsl - a Python parallel scripting library
Python script to plot periodic trends as a heat map over the periodic table of elements
Prefect is a workflow orchestration tool empowering developers to build, observe, and react to data pipelines
Prefect integrations with the Dask execution framework.
Data validation using Python type hints
A Python library for solution chemistry
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.
Comprehensive input/output validator. Made with the initial purpose of ensuring VASP calculations in the MP Database are compatible, with possible future expansion to cover other codes.
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
A Python software package for saddle point optimization and minimization of atomic systems.
Light-weight tight-binding framework