t-young31 / opt-rsLinks
molecular mechanics optimisation
☆16Updated last year
Alternatives and similar repositories for opt-rs
Users that are interested in opt-rs are comparing it to the libraries listed below
Sorting:
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- ☆17Updated 9 months ago
- References, presentations and other resources☆15Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆26Updated last month
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 9 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆19Updated last week
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 9 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 8 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- ☆23Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- quantum chemistry common driver and databases☆17Updated 2 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆24Updated 2 weeks ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- Python program for aggregation and reaction☆21Updated 9 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 8 months ago