I am a quantum chemist by training and expert on non-covalent interactions in molecules.
The project overview below lists the larger or matured programs I am involved in.
- main projects:
- favorite languages: Fortran, Python, C++
- pronouns: he/him
Name: Holger Kruse
Type: User
Company: Pending.AI
Bio: theoretical chemist.
Twitter: hokru_science
Location: Germany
I am a quantum chemist by training and expert on non-covalent interactions in molecules.
The project overview below lists the larger or matured programs I am involved in.
Brno Force Field program - alpha version
CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to CCSDt defining the CC(t;3) approach.
[outdated] command line input for ADF
[outdated] command line input for ORCA
computes CM5 charges from ORCA output
Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.
automatic fragmentation of molecules
Fast computation of a gaussian and its derivative on a grid.
geometrical counterpoise correction gCP ; fork of H. Kruse
Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake
simple Fortran utility for plane-plane distance and ring centroid calculations.
geometric transformations of molecular structures
two-body molecular integrals over Gaussian functions library
Modern Fortran sparse linear systems solver
provision minio mc client for Github Action with basic functionality
A parallel neural net microframework
A simple Monte-Carlo integrator to determine the volume of a nanoparticle
get backbone and chi angles from pdb files
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
tools for managing Psi4
Combining Psi4 and Numpy for education and development.
probably all wrong
materials from PsiCon 2020
Quantum chemistry program executor and IO standardizer (QCSchema).
Quantum Refinement Module
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
rdkit scripts making life easier
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.