☆22May 4, 2026Updated last month
Alternatives and similar repositories for PyFrag
Users that are interested in PyFrag are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 9 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 11 months ago
- Python Library for Automating Molecular Simulations☆89Jun 3, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Repository for the code and documentation of EveRplot☆15May 17, 2026Updated 3 weeks ago
- ☆21Mar 14, 2023Updated 3 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 3 months ago
- A script for importing molecular geometries into Blender☆35Mar 28, 2022Updated 4 years ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Aug 16, 2022Updated 3 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.
- ☆22Jan 25, 2023Updated 3 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 4 months ago
- ☆13Jul 20, 2022Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- ☆18Dec 31, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆126Feb 4, 2026Updated 4 months ago
- MACE-OFF23 models☆71Jan 29, 2025Updated last year
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 4 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 3 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Dec 19, 2023Updated 2 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 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.
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 4 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- tmQM dataset files☆72Mar 17, 2025Updated last year
- Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages☆22Apr 10, 2026Updated 2 months ago