Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. This data is then organized, on an easily configurable way, into an user friendly Spreadsheet document that containing raw data, processed data or Hyperlinks to aditional data.
☆20Feb 20, 2021Updated 5 years ago
Alternatives and similar repositories for chemxls
Users that are interested in chemxls are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆30Mar 20, 2026Updated 4 months ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- kinetic isotope effect prediction with Gaussian☆18Jun 17, 2026Updated last month
- Python-based library for working with computational chemistry files☆22Oct 29, 2025Updated 9 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.
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆19Jul 19, 2026Updated 3 weeks ago
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 9 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆345Jun 16, 2026Updated last month
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Jul 3, 2026Updated last month
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- CLI tool to introspect flake8 plugins and their codes☆13May 23, 2022Updated 4 years ago
- A static website with intersphinx entries rendered via tables☆18Jul 9, 2026Updated last month
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆86May 8, 2021Updated 5 years ago
- In-place file processing in Python☆34Jul 20, 2026Updated 3 weeks ago
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆30Jul 12, 2026Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 2 months ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated last month
- Automated calculation of cavity in molecular cages☆27Dec 7, 2025Updated 8 months ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated last year
- A VMD molfile plugin reader for HOOMD-blue GSD files.☆21Jul 6, 2026Updated last month
- Ångström, a Python package for molecular architecture and visualization☆18May 15, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Semiempirical Extended Tight-Binding Program Package☆826Updated this week
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 3 years ago
- An early draft of a PEP around Exception Groups in Python☆22Feb 19, 2021Updated 5 years ago
- An open source application for the quick analysis of titration data.☆12May 1, 2021Updated 5 years ago
- ☆36Apr 15, 2026Updated 3 months ago
- Command-line Python scripts to do things with PyPI☆25Aug 2, 2026Updated last week
- A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …☆18Jun 25, 2020Updated 6 years ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆184Jul 25, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 4 months ago
- ☆16May 11, 2016Updated 10 years ago
- ☆10Oct 21, 2022Updated 3 years ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Python Scripts for the book: Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP…☆15Jul 31, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year