Python-based library for working with computational chemistry files
☆23Oct 29, 2025Updated last year
Alternatives and similar repositories for cctk
Users that are interested in cctk are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- kinetic isotope effect prediction with Gaussian☆20Jun 17, 2026Updated 4 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆23Sep 24, 2025Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation☆11May 21, 2026Updated 5 months ago
- A python package for efficient conformer sampling for transition states☆31Oct 19, 2026Updated last week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- collection of different reaction databases☆12Dec 26, 2025Updated 10 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆20Feb 10, 2026Updated 8 months ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆135Sep 28, 2026Updated last month
- LED Analysis Wizard☆11Mar 20, 2026Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- ☆18Jun 6, 2026Updated 4 months ago
- A scalable architecture for generating 3D molecules atom-by-atom☆15Sep 6, 2025Updated last year
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- Many-body dispersion library☆13Sep 16, 2026Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- ☆14Jul 25, 2025Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…☆20Feb 20, 2021Updated 5 years ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- utilities for calculating bond dissociation energies☆37Jun 30, 2022Updated 4 years ago
- ☆16Oct 3, 2026Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- A set of tools for analyzing molecular dynamics simulations☆13Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆27Updated this week
- Non-covalent index plots in molecular systems.☆22Sep 6, 2017Updated 9 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- A library for transforming chemical reactions into superimposed reaction (sr) SMILES representations for sequence-based ML tasks.☆14Apr 10, 2026Updated 6 months ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- Repository for the code and documentation of EveRplot☆17May 17, 2026Updated 5 months ago
- Python input file generators for Avogadro 2☆16Oct 24, 2026Updated last week