Self-contained, Well-Tested, Well-Documented Analytical Solutions of Quantum Mechanical Equations
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Updated
Jun 8, 2024 - Julia
Self-contained, Well-Tested, Well-Documented Analytical Solutions of Quantum Mechanical Equations
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
Graph-based molecule modeling toolkit for cheminformatics
A very intuitive 2D chemical drawing tool
Periodic table website + data
Open-source instrumentation for measurement of seawater total alkalinity
Example code for data workup in my University of Oregon project. Please read readme.pdf as the markdown was written for pandoc. PS this is old and novice-approachable code and not my best.
Final project for Data 301
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Python version of the amazing Reaction Mechanism Generator (RMG).
Teaching Utility for Classical Atomistic Simulation.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
[PATENT PENDING] R package that automates mass spectrometry data processing
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