heini-phys-chem Goto Github PK
Name: Heini
Type: User
Bio: PostDoc @ Empa PostDoc @ VectorInstitute PostDoc @ UniVienna PhD Student @UniBasel MSc @ETHZ
Twitter: Heini_dppf
Name: Heini
Type: User
Bio: PostDoc @ Empa PostDoc @ VectorInstitute PostDoc @ UniVienna PhD Student @UniBasel MSc @ETHZ
Twitter: Heini_dppf
find optimal training set using ASE and active learning (KRR)
This is a python script that adds chemical fragments (XYZ coordinates) to a target molecule (XYZ coordinates) using python and OpenBabel
Calculate the atomization energies, enthalpies, free energies for qm9 molecules
get bond lengths in molecules
ML on constitutional isomers of QM9
Plotting script for a first & fast data analysis using matplotlib.pyplot and numpy
A bash script that generates g09 input files (only TS and IRC calculations available)
Hartree Fock code in Julia
generate non-bonded amons for transition state search
The perfect program for a long and exhausting day at work!
scsripts for multi level learning
Scripts to generate input files, check calculations, and first analysis of results
python-tutorial
Scipy optimizer use case
Exercise and Solution notebooks for the lecture PCIV
read IRC from gaussian calculation and plot PES
extract IRC energies from gaussien output file and plots them
using simplepygui to facilitate plot excel data
PySCF script to run dispersion scan in parallel
Python syntax highlighting script for Vim
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.