☆36Oct 26, 2025Updated 4 months ago
Alternatives and similar repositories for pycifrw
Users that are interested in pycifrw are comparing it to the libraries listed below
Sorting:
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Nov 14, 2025Updated 3 months ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 11 months ago
- X-ray diffraction data analysis for high pressure and high temperature experiments☆19Updated this week
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- The IUCr CIF core dictionary☆22Updated this week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 7 months ago
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 4 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)☆25Feb 25, 2026Updated last week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Design of metal-organic frameworks using deep dreaming approaches☆19Dec 2, 2025Updated 3 months ago
- 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
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 3 months ago
- ☆13Nov 2, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- Licensed under Academic Non-Commercial Share-Alike License☆18Sep 3, 2025Updated 6 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- ☆36Mar 4, 2024Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- Python based tool for Hough/Radon based EBSD orientation indexing☆17Jan 27, 2026Updated last month
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆16Nov 3, 2025Updated 4 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 2 months ago
- A PyTorch only Library for Electron Backscatter Diffraction (EBSD)☆17Feb 17, 2025Updated last year
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Feb 21, 2024Updated 2 years ago