Easily submit job inputs to different clusters.
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Updated
Jul 22, 2019 - Shell
Easily submit job inputs to different clusters.
This repo contains all the fortran codes for quantum chemistry calculations .
Software for drawing energy level diagrams of chemical reactions.
based on a structure provided as .xyz file, attempt the generation of a .sdf block
A graphical user interface (GUI) and web application to facilitate the usage of ENS-Score.
Scientific Cluster Emulation - Noble gas GROMACS simulation automation using Shell scripting and SSH
A light-weight sTD-DFT library and runner
Analysis code for Soleil ARPES Data
Small program for spin crossover simulation in Ising model aproximation utlizing Monte Carlo method
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
UniProt Demo highlights some of the features of the UniProt API and dsome useful analyses with the available data.
Scripts for parsing and formatting output files from different computational chemistry packages
A simple tool for using artificial intelligence in chemistry
Brno Force Field program - alpha version
The templete for the web interactive ESF maps
A SEAMM plug-in for building crystals from prototypes.
Computational Biologist and Machine Learning Enthusiast
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