Computational Chemistry
☆28Jul 11, 2025Updated last year
Alternatives and similar repositories for compchem
Users that are interested in compchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- gpu implementation mopac☆16Oct 6, 2026Updated last week
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- ☆39Aug 11, 2023Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 5 years ago
- Curated list on Deep Transformers Applications on Biology and Chemistry☆19Apr 8, 2023Updated 3 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 lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 11 months ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 6 years ago
- Cloud-based Drug Binding Structure Prediction☆51Aug 27, 2026Updated last month
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆33Jun 4, 2018Updated 8 years ago
- ☆13Nov 26, 2024Updated last year
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 2025Updated last year
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Updated this week
- 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.
- Hückel model + JAX☆14Oct 13, 2022Updated 4 years ago
- Some useful VMD scrpits☆10May 24, 2016Updated 10 years ago
- Materials for the oxford computational biochemistry course including python☆57Dec 13, 2022Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 months ago
- Store your chemical data in a single file!☆13May 7, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ☆15Apr 30, 2025Updated last year
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆12Jul 15, 2014Updated 12 years ago
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 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.
- GraphRXN☆32May 22, 2023Updated 3 years ago
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago
- An object-aware diffusion model for generating chemical reactions☆147May 29, 2024Updated 2 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆16May 30, 2022Updated 4 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆32Apr 20, 2017Updated 9 years ago
- ☆12Jul 30, 2019Updated 7 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Jupyter Notebooks for Molecular Dynamics☆44Jul 13, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- Chemical Information Ontology☆23Sep 21, 2026Updated 3 weeks ago
- ☆19Aug 18, 2026Updated last month
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 4 months ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- ☆27Jul 30, 2025Updated last year