eutactic / rxnlvlLinks
A simple python package for drawing attractive chemical reaction energy level diagrams
☆28Updated 5 years ago
Alternatives and similar repositories for rxnlvl
Users that are interested in rxnlvl are comparing it to the libraries listed below
Sorting:
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆64Updated last month
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- Python Library for Automating Molecular Simulations☆87Updated 2 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- ☆21Updated 3 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated last week
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated this week
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 2 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Updated 4 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated last month
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago