Point symmetry analysis tool for theoretical chemistry objects
☆22Apr 7, 2026Updated last week
Alternatives and similar repositories for posym
Users that are interested in posym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python library to determine the point group of molecular geometries☆14May 22, 2025Updated 10 months ago
- Python interface for Q-Chem☆24Apr 7, 2026Updated last week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Efficient Tool for THermodynamics Exploration via Relaxations (ETHER) has been developed to study the thermodynamics of magnetic spins (…☆19Apr 10, 2026Updated last week
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated last month
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆14Apr 9, 2026Updated last week
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last month
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 2 months ago
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Feb 6, 2026Updated 2 months ago
- Band unfolding for phonons☆62Oct 23, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Feb 3, 2026Updated 2 months ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- A general parser for VASP☆15Updated this week
- Main repository for the CP-PAW code☆12Mar 19, 2026Updated 3 weeks ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- simple visualization of molecules in python☆14Mar 20, 2023Updated 3 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- 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.
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- ☆13Sep 14, 2025Updated 7 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 7 months ago
- Dealing with slabs for first principles calculations of surfaces☆67Sep 17, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 6 months ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 3 months ago