arosen93
Incoming Assistant Professor of Chemical & Biological Engineering at Princeton University. Leading the @Quantum-Accelerators.
University of California, BerkeleyBerkeley, CA
Pinned Repositories
arosen93
Andrew's GitHub profile
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
MKMlab
MATLAB program for microkinetic modeling in catalysis
mof-adsorbate-initializer
Python code to initialize adsorbates on MOFs
mof_screen
High-throughput DFT of MOFs using ASE/VASP
ptable_trends
Python script to plot periodic trends as a heat map over the periodic table of elements
QMOF
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
VaxChecker
Automatically query Vaxxmax for COVID-19 vaccines in your area
covalent-hpc-plugin
Covalent plugin for HPC batch job schedulers (e.g. Slurm, PBS, LSF, Flux, Cobalt) built around PSI/J
quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
arosen93's Repositories
arosen93/QMOF
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
arosen93/ptable_trends
Python script to plot periodic trends as a heat map over the periodic table of elements
arosen93/mof_screen
High-throughput DFT of MOFs using ASE/VASP
arosen93/mof-adsorbate-initializer
Python code to initialize adsorbates on MOFs
arosen93/MKMlab
MATLAB program for microkinetic modeling in catalysis
arosen93/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
arosen93/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.
arosen93/VaxChecker
Automatically query Vaxxmax for COVID-19 vaccines in your area
arosen93/arosen93
Andrew's GitHub profile
arosen93/atomate2
atomate2 is a library of computational materials science workflows
arosen93/covalent
Pythonic tool for running machine-learning/high performance/quantum-computing workflows in heterogenous environments.
arosen93/custodian
A simple, robust and flexible just-in-time job management framework in Python.
arosen93/foundation
arosen93/jobflow
jobflow is a library for writing computational workflows.
arosen93/covalent-slurm-plugin
Executor plugin interfacing Covalent with Slurm
arosen93/emmet
Be a master builder of databases of material properties. Avoid the Kragle.
arosen93/maggma
MongoDB aggregation machine
arosen93/matgl
Graph deep learning library for materials
arosen93/monty
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.
arosen93/mos2_phase_diagram
MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
arosen93/NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces
arosen93/parsl
Parsl - a Python parallel scripting library
arosen93/psij-python
arosen93/pymatgen-analysis-defects
Defect analysis modules for pymatgen
arosen93/sella
A Python software package for saddle point optimization and minimization of atomic systems.