☆23Jul 23, 2026Updated 3 months ago
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☆21Aug 25, 2021Updated 5 years ago
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 6 months ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆33Apr 20, 2017Updated 9 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆35Oct 21, 2024Updated 2 years ago
- Perl tools for automating routine tasks encountered when running quantum chemistry computations.☆10Jan 12, 2021Updated 5 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.
- ☆11Jan 6, 2016Updated 10 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 3 years ago
- Solubility calculation based on enthalpy of fusion, melting point, and activity coefficient predictions.☆17May 31, 2026Updated 5 months ago
- Python Library for Automating Molecular Simulations☆95Updated this week
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆14Jun 27, 2025Updated last year
- SAPT energy calculator built using MDAnalysis and Psi4☆16May 26, 2025Updated last year
- ☆21Mar 14, 2023Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- A script for importing molecular geometries into Blender☆35Jun 18, 2026Updated 4 months ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Aug 16, 2022Updated 4 years ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆25Sep 30, 2026Updated last month
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- 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.
- ☆13Jul 20, 2022Updated 4 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argon…☆11Jun 30, 2025Updated last year
- Repository for the code and documentation of EveRplot☆17May 17, 2026Updated 5 months ago
- Computational Chemistry Input Generator☆53Jun 11, 2026Updated 4 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- LED Analysis Wizard☆11Mar 20, 2026Updated 7 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- ☆19Oct 24, 2018Updated 8 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- ☆16Sep 19, 2024Updated 2 years ago
- ☆126Feb 4, 2026Updated 9 months ago
- A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation☆11May 21, 2026Updated 5 months ago
- The new generation molecular viewer for IPython notebook☆82Apr 29, 2020Updated 6 years ago