molSimplify code
☆227May 27, 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.☆35Jul 6, 2026Updated 2 weeks ago
- The MOF website for property prediction and community engagement.☆40Oct 24, 2025Updated 9 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆164Nov 15, 2025Updated 8 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☆18Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- tmQM dataset files☆74Mar 17, 2025Updated last year
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- ☆73Apr 7, 2021Updated 5 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆287Jan 4, 2026Updated 6 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- ☆33Jul 25, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Tools to facilitate NLP of scientific literature☆19Nov 29, 2021Updated 4 years ago
- A Python package for calculating molecular features☆235Jul 3, 2026Updated 3 weeks ago
- ☆18Feb 1, 2023Updated 3 years ago
- Predicting reaction performance using machine learning☆62Oct 3, 2020Updated 5 years ago
- ☆10Jun 20, 2024Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆820Jul 13, 2026Updated last week
- Python library for the construction of porous materials using topology and building blocks.☆92Updated this week
- Classical molecular simulation code☆174Jul 13, 2024Updated 2 years ago
- ☆33Aug 3, 2021Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 9 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆130Jul 7, 2026Updated 2 weeks ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆169May 24, 2023Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆301Jan 22, 2025Updated last year
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆471Apr 18, 2026Updated 3 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆123May 23, 2026Updated 2 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆170Jul 9, 2026Updated 2 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆337Jun 16, 2026Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆69Sep 10, 2025Updated 10 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- How good are LLMs at chemistry?☆143Jan 26, 2026Updated 5 months ago
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago