Quasiclassical and classical dynamics with Gaussian
☆13Apr 26, 2021Updated 5 years ago
Alternatives and similar repositories for Jprogdyn
Users that are interested in Jprogdyn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 3 years ago
- Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…☆20Feb 20, 2021Updated 5 years ago
- Python-based library for working with computational chemistry files☆22Oct 29, 2025Updated 7 months ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- 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.
- ☆15Oct 9, 2025Updated 8 months ago
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- A VMD molfile plugin reader for HOOMD-blue GSD files.☆20Apr 6, 2026Updated 2 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16May 6, 2026Updated last month
- Repository for the tmQMg-L dataset files.☆17Feb 25, 2026Updated 3 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 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.
- Scientific American (azw3/epub/pdf)☆125May 20, 2026Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆61Mar 30, 2026Updated 2 months ago
- Symbiotic computational chemistry; Public repository.☆20Jan 12, 2018Updated 8 years ago
- Modular computation tool chain library☆23Mar 4, 2026Updated 3 months ago
- QM-based enzyme model generation and validation.☆18Jun 5, 2026Updated last week
- Calculate allowed interactions in QED☆10Nov 2, 2022Updated 3 years ago
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆42May 21, 2026Updated 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆22Jan 10, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- automated reaction profile generation☆206Mar 10, 2026Updated 3 months ago
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year
- geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics☆11Sep 17, 2021Updated 4 years ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 11 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- HIP: Hessians with Interatomic Potentials☆39Jun 3, 2026Updated last week
- Repo hosting the MetFrag website☆11Apr 6, 2026Updated 2 months ago
- Basic implementation 4th order Runge Kutta method for ODE's☆11Oct 27, 2021Updated 4 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- 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.
- 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
- Alistair Miles' blog☆12Jan 10, 2025Updated last year
- Python 源码剖析学习笔记☆34Apr 6, 2021Updated 5 years ago
- Retro Go firmware for ST7789 Displays☆34Nov 22, 2022Updated 3 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Jun 4, 2026Updated last week
- Code and data for "The Geometry of Classifiers"☆26Jun 22, 2020Updated 5 years ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 6 months ago