molSimplify code
☆230Oct 6, 2026Updated 3 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:
- The MOF website for property prediction and community engagement.☆43Oct 24, 2025Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆168Nov 15, 2025Updated 11 months ago
- Basic sanity checks for MOFs.☆35Jul 6, 2026Updated 3 months ago
- tmQM dataset files☆80Mar 17, 2025Updated last year
- ☆35Jul 25, 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.
- ☆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 …☆294Oct 25, 2026Updated last week
- Tools to facilitate NLP of scientific literature☆20Nov 29, 2021Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 6 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 6 months ago
- Semiempirical Extended Tight-Binding Program Package☆877Updated this week
- 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
- Python package for automated transition metal complex conformer generation☆26Dec 4, 2025Updated 10 months ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Python library for the construction of porous materials using topology and building blocks.☆95Aug 9, 2026Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆135Sep 28, 2026Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆179Updated this week
- Heat capacity predictor for porous materials☆16Jun 13, 2024Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆308Jan 22, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆361Jun 16, 2026Updated 4 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- A Python package for calculating molecular features☆239Sep 2, 2026Updated 2 months ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆207Mar 20, 2023Updated 3 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- Classical molecular simulation code☆182Jul 13, 2024Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years 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.
- ☆19Feb 1, 2023Updated 3 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆66Dec 29, 2023Updated 2 years ago
- ☆18Jun 4, 2026Updated 4 months ago
- ☆16Dec 24, 2025Updated 10 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆473Apr 18, 2026Updated 6 months ago
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago
- ☆35Aug 3, 2021Updated 5 years ago