marcelmbn Goto Github PK
Name: Marcel Mueller
Type: User
Company: @grimme-lab
Bio: Computational chemist in the @grimme-lab working on SQM and DFT method development.
Twitter: MrclMllr
Location: Bonn
Name: Marcel Mueller
Type: User
Company: @grimme-lab
Bio: Computational chemist in the @grimme-lab working on SQM and DFT method development.
Twitter: MrclMllr
Location: Bonn
For the parameterization of the EEQ model, we created a set of actinide structures called AcQM using the Architector. In total, the set contains 1283 actinide complexes.
Benchmark sets used in the parametrisation of the DFT-D4 method
Obtain random PubChem molecules and post-process them if necessary.
Modular computation tool chain library
Mindless molecule generator in a Python package.
Electronegativity equilibration model for atomic partial charges
Reads a basis set in the typical ORCA format und prints it in another format.
Color-based comparison of atom parameters for novel tight-binding models.
Simple bash script using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.
Resources for teaching quantum chemistry courses in Bonn
Get random molecules via a simple Python script.
Conversion of SMILES to xyz
Light-weight tight-binding framework
Semiempirical Extended Tight-Binding Program Package
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.