molSimplify code
☆222Mar 13, 2026Updated last month
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.☆35Jun 17, 2023Updated 2 years ago
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 5 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆160Nov 15, 2025Updated 5 months ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆17Nov 14, 2025Updated 5 months ago
- ☆71Apr 7, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Nov 13, 2021Updated 4 years 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
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆283Jan 4, 2026Updated 3 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆119Jun 20, 2024Updated last year
- tmQM dataset files☆69Mar 17, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Apr 6, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆32Jul 25, 2025Updated 8 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆83May 28, 2025Updated 10 months ago
- ☆10Jun 20, 2024Updated last year
- ☆18Feb 1, 2023Updated 3 years ago
- Semiempirical Extended Tight-Binding Program Package☆774Jan 30, 2026Updated 2 months ago
- Predicting reaction performance using machine learning☆59Oct 3, 2020Updated 5 years ago
- ☆32Aug 3, 2021Updated 4 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆124Apr 7, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Classical molecular simulation code☆164Jul 13, 2024Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 6 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆166May 24, 2023Updated 2 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆463Sep 27, 2025Updated 6 months ago
- Converts an xyz file to an RDKit mol object☆299Jan 22, 2025Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆17Mar 27, 2025Updated last year
- Tools to facilitate NLP of scientific literature☆18Nov 29, 2021Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Feb 25, 2026Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆307Dec 9, 2025Updated 4 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆67Sep 10, 2025Updated 7 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
- MatDeepLearn, package for graph neural networks in materials chemistry☆204Mar 20, 2023Updated 3 years ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago