lmmentel / mendeleevView external linksLinks
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
☆278Nov 28, 2025Updated 2 months ago
Alternatives and similar repositories for mendeleev
Users that are interested in mendeleev are comparing it to the libraries listed below
Sorting:
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Batch Calculator for Zeolite synthesis☆11Dec 14, 2024Updated last year
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Heavyweight plotting tools for ab initio calculations☆242May 7, 2025Updated 9 months ago
- A code to generate atomic structure with symmetry☆357Jan 31, 2026Updated last week
- A curated list of Python packages related to chemistry☆1,345Sep 21, 2025Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Jan 27, 2022Updated 4 years ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/…☆368Aug 25, 2025Updated 5 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Jun 27, 2024Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated 11 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Feb 5, 2026Updated last week
- Automatic generation of crystal structure descriptions.☆130Updated this week
- ☆15Aug 13, 2021Updated 4 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,797Updated this week
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆62Jan 26, 2026Updated 2 weeks ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆65Feb 6, 2026Updated last week
- ☆11Sep 22, 2025Updated 4 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆446Feb 2, 2026Updated last week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆180Jan 28, 2026Updated 2 weeks ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Nov 19, 2025Updated 2 months ago
- Graph deep learning library for materials☆506Updated this week
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆28Jan 9, 2026Updated last month
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆57Jan 26, 2026Updated 2 weeks ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 10 months ago
- The core of the SEAMM environment and graphical interface.☆14Oct 22, 2025Updated 3 months ago
- Chemical intuition for surface science in a package.☆46Jan 31, 2026Updated last week
- molSimplify code☆210Updated this week
- A Python library for electronic structure pre/post-processing☆201Jan 29, 2026Updated 2 weeks ago
- Python script to plot periodic trends as a heat map over the periodic table of elements☆115Nov 7, 2025Updated 3 months ago