Porosity analysis tool
☆19Oct 22, 2021Updated 4 years ago
Alternatives and similar repositories for porE
Users that are interested in porE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Jun 5, 2026Updated last month
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python library for generation of MOFs, COFs, Zeolites...☆36Updated this week
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 10 months ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 7 months ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 10 months ago
- ☆20Nov 19, 2025Updated 8 months ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆52Jan 21, 2026Updated 6 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.
- 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
- 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 2 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt ca…☆16Jul 12, 2024Updated 2 years ago
- ASE interface for fully constant potential with VASP☆45Oct 14, 2024Updated last year
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 9 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆37Aug 7, 2024Updated last year
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 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.
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆92Updated this week
- ☆73Apr 7, 2021Updated 5 years ago
- An electrochemical simulator☆16Jun 8, 2026Updated last month
- Generation, analysis and visualization of reticular ornaments using Gavrog, now coming to a browser near you. Demo at http://gavrog.org/w…☆10Mar 4, 2023Updated 3 years ago
- ☆18Jul 29, 2024Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆26Oct 27, 2023Updated 2 years ago
- Generation, analysis and visualization of reticular ornaments using Gavrog.☆39Dec 29, 2023Updated 2 years ago
- A cellular automaton for simulation solid state reactions☆17Jul 13, 2026Updated 2 weeks 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.
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆13Jul 13, 2026Updated 2 weeks ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆169May 24, 2023Updated 3 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆24Jan 27, 2020Updated 6 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- MolSurfComp is a Matlab package for molecular surface computation, in particular, for the solvent excluded surface (SES). It allows to co…☆10Feb 1, 2021Updated 5 years ago