molSimplify code
☆224May 27, 2026Updated 2 weeks ago
Alternatives and similar repositories for molSimplify
Users that are interested in molSimplify are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated 2 months ago
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 7 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆162Nov 15, 2025Updated 7 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆23Nov 13, 2021Updated 4 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆17Nov 14, 2025Updated 7 months ago
- 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.
- ☆73Apr 7, 2021Updated 5 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆285Jan 4, 2026Updated 5 months ago
- ☆15Sep 14, 2023Updated 2 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆122May 23, 2026Updated 3 weeks ago
- tmQM dataset files☆72Mar 17, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆460Jun 4, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆32Jul 25, 2025Updated 10 months ago
- Python library for the construction of porous materials using topology and building blocks.☆89Jun 5, 2026Updated last week
- ☆10Jun 20, 2024Updated last year
- ☆18Feb 1, 2023Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆798May 16, 2026Updated 3 weeks ago
- Predicting reaction performance using machine learning☆62Oct 3, 2020Updated 5 years ago
- ☆33Aug 3, 2021Updated 4 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆125May 19, 2026Updated 3 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.
- Classical molecular simulation code☆173Jul 13, 2024Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 8 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆167May 24, 2023Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆300Jan 22, 2025Updated last year
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆467Apr 18, 2026Updated last month
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- Tools to facilitate NLP of scientific literature☆19Nov 29, 2021Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- Extended conductor-like polarizable continuum solvation model☆25Mar 13, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆320Dec 9, 2025Updated 6 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated last month
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆67Sep 10, 2025Updated 9 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
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated 2 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆205Mar 20, 2023Updated 3 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago