Andrew S. Rosen

QMOF. The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

periodic_trends. Python script to plot periodic trends as a heat map over the periodic table of elements

mof_screen. High-throughput DFT of MOFs using ASE/VASP

xtb_ase. A fully featured ASE calculator for xTB

coapy. A Python package to generate collaborator info for NSF COA or DOE collaborator forms

cbe504. CBE 504: Chemical Kinetics and Reaction Engineering

cbe423. CBE/MSE 423: Computational Materials Design and Discovery

mof-adsorbate-initializer. Python code to initialize adsorbates on MOFs

covalent-hpc-plugin. Covalent plugin for HPC batch job schedulers (e.g. Slurm, PBS, LSF, Flux, Cobalt) built around PSI/J

MKMlab. MATLAB program for microkinetic modeling in catalysis

zse. Zeolite Simulation Environment

matgl. Graph deep learning library for materials

fairchem. FAIR Chemistry's library of machine learning methods for chemistry

VaxChecker. Automatically query Vaxxmax for COVID-19 vaccines in your area

cgcnn_patched. Crystal graph convolutional neural networks for predicting material properties.

jobflow. jobflow is a library for writing computational workflows.

pymatgen-io-validation. 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.

covalent. Pythonic tool for running machine-learning/high performance/quantum-computing workflows in heterogenous environments.