A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE
☆23Sep 10, 2026Updated 3 weeks ago
Alternatives and similar repositories for flames
Users that are interested in flames are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 5 months ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 2 weeks ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- 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.
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆106Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- A workflow to create computation-ready metal-organic framework database.☆42Oct 1, 2026Updated last week
- BET Surface Identification - a program that fully implements the rouquerol criteria☆17Jul 6, 2023Updated 3 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
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆20Mar 27, 2025Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)☆17Sep 19, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- CoRE-MOF as a Python package☆26Nov 21, 2024Updated last year
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated last year
- Implementation for Flexible MOF Generation with Torsion-Aware Flow Matching☆19Feb 13, 2026Updated 7 months ago
- Basic sanity checks for MOFs.☆34Jul 6, 2026Updated 3 months ago
- ☆35Jul 25, 2025Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆18Oct 5, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆66Aug 11, 2026Updated last month
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆34Jul 28, 2025Updated last year
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last month
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Feb 15, 2026Updated 7 months ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 5 years ago
- The MOF website for property prediction and community engagement.☆43Oct 24, 2025Updated 11 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 2 months ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆25Mar 8, 2023Updated 3 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆17Jan 28, 2026Updated 8 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Sep 1, 2026Updated last month
- ☆37Mar 4, 2024Updated 2 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆27Sep 25, 2026Updated last week