Jellby / PegamoidLinks
Orbital viewer (mirror of https://gitlab.com/Jellby/Pegamoid)
☆16Updated last week
Alternatives and similar repositories for Pegamoid
Users that are interested in Pegamoid are comparing it to the libraries listed below
Sorting:
- ☆34Updated 2 weeks ago
- A Schema for Quantum Chemistry☆101Updated 2 years ago
- Molecular structure optimizer☆125Updated 2 years ago
- Repository for all summer program related programs☆47Updated 2 months ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆20Updated this week
- Numerical integration grid for molecules.☆50Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated 2 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 4 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆41Updated last month
- Python tool to manipulate Gaussian cube files☆47Updated 2 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Computational Chemistry Input Generator☆50Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 8 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆57Updated 2 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- MPI parallelization for PySCF☆34Updated 11 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- TREX I/O library☆61Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated 2 weeks ago