vitroid / CountRingsLinks
Count rings in a undirected graph.
☆18Updated 2 years ago
Alternatives and similar repositories for CountRings
Users that are interested in CountRings are comparing it to the libraries listed below
Sorting:
- The course materials for "Machine Learning in Chemistry 101"☆83Updated 5 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆78Updated last week
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- Active Learning for Machine Learning Potentials☆62Updated this week
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- ☆44Updated last month
- 2017-09-26 Linux source.☆20Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Generating Deep Potential with Python☆70Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- DeePMD-kit plugin for various graph neural network models☆50Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆44Updated 4 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆105Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆51Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆69Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆131Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ☆31Updated 10 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago