geem-lab / pnictogenLinks
⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
☆17Updated 6 years ago
Alternatives and similar repositories for pnictogen
Users that are interested in pnictogen are comparing it to the libraries listed below
Sorting:
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- ☆23Updated last week
- Quick Reaction Coordinate using Python☆39Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Learning Machine Learning☆14Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 weeks ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- Syntax highlighting for Orca input files in vim☆15Updated 3 years ago
- Computational Chemistry Input Generator☆48Updated 9 months ago
- optking: A molecular geometry optimization program☆23Updated last week
- molecular point group symmetry lib☆11Updated 8 months ago
- Symbiotic computational chemistry; Public repository.☆20Updated 7 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Modular computation tool chain library☆19Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago