pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
☆25Sep 29, 2025Updated 7 months ago
Alternatives and similar repositories for pywindow
Users that are interested in pywindow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 4 months ago
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 6 years ago
- ☆12May 12, 2023Updated 2 years ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Nov 16, 2022Updated 3 years ago
- A molecule viewer with cavity computation☆17May 21, 2025Updated 11 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- Read journal RSS feeds and tweet selected entries☆60Apr 23, 2026Updated last week
- A workflow to create computation-ready metal-organic framework database.☆36Oct 9, 2025Updated 6 months ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 7 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Library for computing anisotropy extension to SOAP descriptors☆11Apr 13, 2026Updated 2 weeks ago
- An inversion-of-control framework for developing modular scientific software.☆13Feb 2, 2026Updated 2 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆29May 8, 2025Updated 11 months ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 5 months ago
- ☆15Nov 29, 2023Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- ☆20Nov 19, 2025Updated 5 months ago
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Jan 17, 2022Updated 4 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- Benchmark for generative models for materials☆43Updated this week
- ftyuejian / Predicting-CO2-Absorption-in-Ionic-Liquid-with-Molecular-Descriptors-and-Explainable-GNNData and code for Predicting CO2 Absorption in Ionic Liquid with Molecular Descriptors and Explainable Graph Neural☆20Sep 2, 2022Updated 3 years ago
- A framework for processing adsorption data and isotherm fitting☆89Mar 19, 2026Updated last month
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 7 months ago
- (In progress) Network science laboratories. Covers graph theory, random graphs and ML on graphs☆18Mar 4, 2025Updated last year
- Automated calculation of cavity in molecular cages☆26Dec 7, 2025Updated 4 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Jun 5, 2025Updated 10 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This software is a general purpose classical simulation package. Online documentation available at:☆96Apr 22, 2026Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 6 months ago
- A julia package for the manipulation of crystal net representations and topology☆56Apr 2, 2026Updated last month
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated 11 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆31Jul 28, 2025Updated 9 months ago
- ☆115Jan 20, 2021Updated 5 years ago