Python-based library for working with computational chemistry files
☆22Oct 29, 2025Updated 5 months ago
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☆17Mar 25, 2023Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆21Sep 24, 2025Updated 6 months ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆18Aug 22, 2025Updated 7 months ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A set of tools for analyzing molecular dynamics simulations☆12Mar 25, 2026Updated 2 weeks ago
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 5 months ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- 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
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆124Apr 7, 2026Updated last week
- ☆24May 19, 2022Updated 3 years ago
- Statistical Mechanics for Chemistry and Biology☆13Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 8 months ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆43Mar 3, 2026Updated last month
- Modular computation tool chain library☆22Mar 4, 2026Updated last month
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆10Sep 10, 2019Updated 6 years ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆26Apr 2, 2026Updated last week
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆62Mar 27, 2026Updated 2 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Feb 23, 2026Updated last month
- ☆17Nov 21, 2022Updated 3 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
- Visualization of multiple tandem mass spectrometry data☆10Jun 15, 2020Updated 5 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- ☆13Jul 25, 2025Updated 8 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆20Feb 13, 2026Updated 2 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- A VMD molfile plugin reader for HOOMD-blue GSD files.☆20Apr 6, 2026Updated last week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Python notebooks for teaching analytical chemistry☆14Apr 5, 2021Updated 5 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 8 months ago
- Geometry optimization code that includes the TRIC coordinate system☆206Mar 27, 2026Updated 2 weeks ago