ParaGauss GPL, V3.2.1+
-
Updated
Dec 19, 2014 - Fortran
ParaGauss GPL, V3.2.1+
A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments
Bandstructure calculations using the empirical pseudopotential method.
🐰 Simple basis set parser for the ORCA quantum chemistry package
Quantum-chemical insights from deep tensor neural networks
A Python module built for rapid computational screening of catalysts on rigid structures.
Prototyping software for quantum chemistry method development
Using neural networks for enhanced sampling in computational biophysics
Framework to build chemistry logfile data repository and access it through web
MM code for QM people
Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF
simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.
Analysis code for Soleil ARPES Data
DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
Multi-Atom Structure/Selection Toolkit with Interaction Capabilities
Code and data for AurA simulations
Add a description, image, and links to the computational-chemistry topic page so that developers can more easily learn about it.
To associate your repository with the computational-chemistry topic, visit your repo's landing page and select "manage topics."