python scripts useful to users of computational chemistry software
☆46Jun 8, 2022Updated 4 years ago
Alternatives and similar repositories for Uselfuls_Scripts
Users that are interested in Uselfuls_Scripts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- ☆19Aug 10, 2023Updated 3 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated last year
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆101Jul 24, 2021Updated 5 years ago
- kinetic isotope effect prediction with Gaussian☆19Jun 17, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 3 years ago
- ☆11Aug 30, 2020Updated 6 years ago
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- PINY cleanup and new feature integration.☆14Dec 9, 2016Updated 9 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Aug 21, 2026Updated last week
- ☆25Jun 24, 2019Updated 7 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.
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 5 years ago
- BURAI, a GUI system of Quantum ESPRESSO☆72May 7, 2021Updated 5 years ago
- Python input file generators for Avogadro 2☆16Updated this week
- Practical AI/ML for Computational Biology and Chemistry Workshop☆21Jun 20, 2022Updated 4 years ago
- ☆20Jan 23, 2021Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Updated this week
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆53May 7, 2026Updated 3 months ago
- Docs and examples for Quantum-Espresso☆17May 25, 2017Updated 9 years 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.
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆16Oct 21, 2015Updated 10 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- Multipurpose ab initio MD program.☆13Aug 9, 2026Updated 3 weeks ago
- ☆32Jul 26, 2020Updated 6 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆33Jul 10, 2022Updated 4 years ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 3 months ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated last year
- 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.
- ☆11Jan 5, 2022Updated 4 years ago
- ☆15Sep 4, 2023Updated 2 years ago
- Python tools for Quantum ESPRESSO☆43May 29, 2026Updated 3 months ago
- State of the art fluorescence lifetime imaging analysis software☆26Jul 26, 2026Updated last month
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated last year
- Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids…☆19Dec 18, 2020Updated 5 years ago
- cp2k test☆10May 26, 2019Updated 7 years ago