RMeli / ircLinks
Transfrormation between Cartesian coordinates and redundant internal coordinates
☆25Updated 3 years ago
Alternatives and similar repositories for irc
Users that are interested in irc are comparing it to the libraries listed below
Sorting:
- A Python script for rendering cube files generated by Psi4☆19Updated 7 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Fast continuum solvation based on domain decomposition☆25Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- ☆11Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Computational Chemistry Input Generator☆50Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆18Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- optking: A molecular geometry optimization program☆25Updated 2 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆30Updated last month
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Python interface for Q-Chem☆23Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆14Updated 3 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated last week
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 3 months ago
- Make better chemistry documentation!☆15Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated last week
- Learning Machine Learning☆14Updated 2 years ago