pprcht Goto Github PK
Name: Philipp Pracht
Type: User
Bio: Theoretical chemist, Postdoc. Developing applications for semi-empirical quantum chemistry.
Location: Cambridge, Massachusetts
Name: Philipp Pracht
Type: User
Bio: Theoretical chemist, Postdoc. Developing applications for semi-empirical quantum chemistry.
Location: Cambridge, Massachusetts
Prediction of conformer free energies in solution with deep learning.
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
A conda-smithy repository for crest.
DFTB+ general package for performing fast atomistic simulations
auto-formatter for modern fortran source code
Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)
A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented.
A small tool for the quantitativ comparison of IR spectra.
This is a simple script to plot energy profile diagrams using Python and matplotlib.
Some well-known algorithms for finding the shortest path(s) between two vertices in a graph.
Small self-contained Fortran module for reading and modifying IR spectra
Light-weight tight-binding framework
Tools related to IR spectra calculation in the doubly-harmonic approximation
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.