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Name: Heejune Park
Type: User
Bio: Chemistry PhD student at UC Davis
Name: Heejune Park
Type: User
Bio: Chemistry PhD student at UC Davis
Distributed system for scaling quantum chemistry computations
CHE 155: Scientific Programming with Python
CHE210A Problem Set 4 Psi4 part
connectRXN can collect refined unit reactions and generate unique reaction pathways.
Geometry optimization code that includes the TRIC coordinate system
Some useful scripts for my research
Identify reaction events in reactive molecular dynamics simulations
Nanoreactor analysis codes (not yet released)
Pandas AI is a Python library that integrates generative artificial intelligence capabilities into Pandas, making dataframes conversational
Starting from two geometries (xyz file), it can provide optimized reactant, product and transition structures along with their electronic energies.
Psi4 demo
This is a simple script to plot energy profile diagrams using Python and matplotlib.
Demo notebooks for QCArchive, for use with Binder
An automated workflow that can refine reaction pathways from MD simulation trajectories.
Quantum chemistry program executor and IO standardizer (QCSchema).
A distributed compute and database platform for quantum chemistry.
A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
Converts an xyz file to an RDKit mol object
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.