CREST - A program for the automated exploration of low-energy molecular chemical space.
☆328Jun 16, 2026Updated 2 weeks ago
Alternatives and similar repositories for crest
Users that are interested in crest are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Semiempirical Extended Tight-Binding Program Package☆807May 16, 2026Updated last month
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆36May 11, 2026Updated last month
- Light-weight tight-binding framework☆208Jun 18, 2026Updated last week
- automated reaction profile generation☆207Mar 10, 2026Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆133Jun 22, 2026Updated last week
- 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.
- Parsers and algorithms for computational chemistry logfiles☆411Updated this week
- ☆36Apr 15, 2026Updated 2 months ago
- Geometry optimization code that includes the TRIC coordinate system☆216May 18, 2026Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆221Jun 22, 2026Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆37Jun 16, 2026Updated 2 weeks ago
- DFTB+ general package for performing fast atomistic simulations☆430Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆115Nov 4, 2025Updated 7 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆169May 17, 2026Updated last month
- Molecular Orbital PACkage☆181May 3, 2026Updated last month
- 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.
- Quantum chemistry program executor and IO standardizer (QCSchema).☆204Updated this week
- Modular computation tool chain library☆23Jun 15, 2026Updated 2 weeks ago
- Python API for the extended tight binding program package☆128Sep 3, 2024Updated last year
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆128Jun 15, 2026Updated 2 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆163Jun 24, 2026Updated last week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- ☆39Jun 4, 2024Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Thermal and photochemical reaction path optimization and discovery☆79May 11, 2024Updated 2 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,189Updated this week
- Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…☆20Feb 20, 2021Updated 5 years ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 11 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆286Jan 4, 2026Updated 5 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆211Apr 30, 2026Updated 2 months 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 lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 8 months ago
- A plugin to use Nvidia GPU in PySCF package☆317Updated this week
- NWChem: Open Source High-Performance Computational Chemistry☆607Updated this week
- ORCA Python Interface☆174Jun 17, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆153Jun 1, 2026Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆195May 14, 2026Updated last month
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 3 months ago