☆24Oct 9, 2025Updated 6 months ago
Alternatives and similar repositories for readuct
Users that are interested in readuct are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Oct 9, 2025Updated 6 months ago
- ☆88Oct 9, 2025Updated 6 months ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 5 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 6 months ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Apr 7, 2026Updated last week
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 2024Updated last year
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆19Jan 18, 2024Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆14Apr 9, 2026Updated last week
- ☆10Apr 7, 2026Updated last week
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- ☆16Sep 30, 2024Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆147Mar 28, 2026Updated 2 weeks ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆22Dec 1, 2025Updated 4 months ago
- Many-body dispersion library☆61Oct 31, 2025Updated 5 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- ☆18Jul 29, 2024Updated last year
- A high-performance toolkit for quantum and classical chemistry calculations.☆43Updated this week
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated last month
- ☆17Mar 24, 2025Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 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.
- Python quantum chemistry (experimental and test routines)☆13May 21, 2021Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆40Apr 6, 2026Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆206Mar 27, 2026Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Apr 7, 2026Updated last week
- ☆60Oct 9, 2025Updated 6 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆159Feb 23, 2026Updated last month
- ☆24Mar 12, 2026Updated last month