Workflow for CONNectivity preserving Geometry Optimization
☆11Sep 2, 2021Updated 5 years ago
Alternatives and similar repositories for ConnGO
Users that are interested in ConnGO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular and crystal electromagnetic properties☆29May 5, 2025Updated last year
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated last month
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Tutorials for machine learning with the QML library☆13May 10, 2018Updated 8 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.
- ☆10Dec 16, 2020Updated 5 years ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆36Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- ☆67Oct 9, 2025Updated 10 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Extensible sums and products for Haskell☆19Feb 25, 2026Updated 6 months ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 2 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Jul 12, 2026Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Scala staging framework☆18Jul 13, 2018Updated 8 years ago
- ☆13Feb 16, 2021Updated 5 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- The quantum circuit version of support vector machine to recognize handwritten 6 and 9☆12Aug 29, 2017Updated 9 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated last month
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆35Jun 29, 2026Updated 2 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ☆15Aug 3, 2026Updated 3 weeks ago
- ☆16Nov 29, 2023Updated 2 years ago
- Modular computation tool chain library☆23Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- 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.
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 weeks ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated 6 months ago