corinwagen / pymsymLinks
molecular point group symmetry lib
☆11Updated 8 months ago
Alternatives and similar repositories for pymsym
Users that are interested in pymsym 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
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Computational Chemistry Input Generator☆48Updated 9 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- ☆11Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- ☆26Updated 9 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- ☆23Updated last week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- Tracking citations of atomistic simulation engines☆23Updated this week
- Make better chemistry documentation!☆15Updated 9 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated 2 weeks ago