Python energy landscape explorer
☆101Nov 21, 2025Updated 8 months ago
Alternatives and similar repositories for pele
Users that are interested in pele are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Monte Carlo and parallel tempering routines built on the pele foundation☆21Jan 29, 2024Updated 2 years ago
- Example input for the Wales Group code☆11Oct 20, 2024Updated last year
- python based implementation of the nested sampling algorithm☆27Dec 9, 2014Updated 11 years ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated 3 weeks ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- Molecular / atomic coordinate editor☆12May 21, 2023Updated 3 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Dynamics of elastic hard balls in arbitrary number of dimensions in Julia☆16Aug 12, 2023Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆93Feb 24, 2023Updated 3 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.
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆36Updated this week
- A hierarchical, component based molecule builder☆221Updated this week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 10 years ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆399Jul 5, 2026Updated 3 weeks ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- Systematic force field optimization.☆164Jun 5, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python bindings for TNG file format☆13Oct 14, 2025Updated 9 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆358Jul 7, 2026Updated 2 weeks ago
- Access to data for workshops and extended tests of MDAnalysis.☆19Apr 3, 2026Updated 3 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆168Jun 13, 2025Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- The new generation molecular viewer for IPython notebook☆83Apr 29, 2020Updated 6 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆121Updated this week
- atomes: codeblocks dev files☆15Jun 12, 2026Updated last month
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 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.
- An open library for the analysis of molecular dynamics trajectories☆724Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆310Feb 12, 2026Updated 5 months ago
- My completed PhD Thesis on Understanding Crystal Growth☆14Jan 6, 2023Updated 3 years ago
- ase interface for Quantum Espresso☆69Feb 22, 2020Updated 6 years ago
- Scalable pattern search optimization with dask☆22Apr 12, 2017Updated 9 years ago
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 2015Updated 11 years ago
- Library for reading and writing chemistry files☆200Jun 19, 2026Updated last month