A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials
☆19Sep 22, 2025Updated last year
Alternatives and similar repositories for widom
Users that are interested in widom are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- A high-performance toolkit for atomistic simulations in JAX.☆235Updated this week
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆20Mar 27, 2025Updated last year
- ☆52Aug 19, 2026Updated last month
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Dec 17, 2025Updated 9 months ago
- Python interface for the zeo++ package☆19Jun 25, 2026Updated 3 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆106Updated this week
- Universal Transfer Learning in Porous Materials, including MOFs.☆126May 23, 2026Updated 4 months ago
- A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomati…☆26Oct 3, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last month
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆35May 4, 2026Updated 5 months ago
- Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.☆30Jun 1, 2023Updated 3 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- Compute neighbor lists for atomistic systems☆87Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 2 weeks 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.
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆33Jun 22, 2026Updated 3 months ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 10 months ago
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 2 months ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆23Sep 10, 2026Updated last month
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 5 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Feb 15, 2026Updated 7 months ago
- Tools for machine learnt interatomic potentials☆51Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Oct 3, 2026Updated last week
- Lightweight diffusion transformer for crystalline materials discovery☆27Updated this week
- 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.
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆41Aug 19, 2026Updated last month
- A tool collection of the Computational Materials Chemistry group at the Ruhr-University Bochum☆17Jan 28, 2026Updated 8 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- ☆38Sep 29, 2026Updated last week