Open source graphical interface to various DFT/Quantum chemistry codes
☆19Dec 8, 2022Updated 3 years ago
Alternatives and similar repositories for OpenDFT
Users that are interested in OpenDFT are comparing it to the libraries listed below
Sorting:
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Aug 23, 2023Updated 2 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 3 weeks ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- Spectra prediction software and GUI for anyone to use.☆10Oct 14, 2019Updated 6 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Feb 6, 2025Updated last year
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆62Jan 26, 2026Updated last month
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 8 years ago
- Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids…☆19Dec 18, 2020Updated 5 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- Interatomic potential creating using DFT training data.☆27Oct 20, 2019Updated 6 years ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Aug 16, 2022Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Dec 9, 2024Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34May 5, 2020Updated 5 years ago
- Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages☆22Feb 11, 2026Updated 3 weeks ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 21, 2020Updated 5 years ago
- ☆26Jul 30, 2025Updated 7 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- Course materials for NANO 106 - Crystallography of Materials☆36Feb 19, 2026Updated 2 weeks ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- Benchmark calculations with Quantum Espresso☆15Sep 25, 2024Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72May 20, 2025Updated 9 months ago
- Materials for "AI for Atoms: How to Machine Learn STEM" Workshop☆18Dec 10, 2020Updated 5 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- General post-processing scripts used for my research☆18Apr 17, 2018Updated 7 years ago
- Python-based library for working with computational chemistry files☆21Oct 29, 2025Updated 4 months ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- ☆21Jan 16, 2026Updated last month
- A tool for calculating distortion parameters in coordination complexes.☆19Jan 23, 2026Updated last month
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated last month
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago