Encoding chemistry to interpret crystallographic data
☆30Sep 8, 2026Updated last month
Alternatives and similar repositories for cell2mol
Users that are interested in cell2mol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Feb 1, 2023Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- Basic sanity checks for MOFs.☆34Jul 6, 2026Updated 3 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.
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated last week
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated 2 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 5 years ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated 4 months ago
- ☆14Sep 14, 2025Updated last year
- A simple X11 molecular viewer☆24Sep 15, 2026Updated 3 weeks ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years 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.
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- Chemoinformatics toolkit with support for inorganic molecules☆47Oct 9, 2025Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆46Sep 13, 2026Updated 3 weeks ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 6 years ago
- ☆20Nov 19, 2025Updated 10 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆16May 30, 2022Updated 4 years ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- ☆24Sep 9, 2026Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 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.
- ☆37Sep 18, 2025Updated last year
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 5 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 3 months ago
- Python Virtual Atomic Force Microscope☆13May 27, 2021Updated 5 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 3 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆126Updated this week
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Python package for automated transition metal complex conformer generation☆25Dec 4, 2025Updated 10 months 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.
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆26Apr 27, 2025Updated last year
- ☆27Dec 15, 2025Updated 9 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- Genarris is a random molecular crystal structure generator.☆40Updated this week
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Sep 22, 2026Updated 2 weeks ago
- Repository for the code and documentation of EveRplot☆16May 17, 2026Updated 4 months ago