duartegroup / autodELinks
automated reaction profile generation
☆192Updated 3 weeks ago
Alternatives and similar repositories for autodE
Users that are interested in autodE are comparing it to the libraries listed below
Sorting:
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated 2 months ago
- molSimplify code☆198Updated 2 weeks ago
- the simple alchemistry library☆223Updated last month
- Light-weight tight-binding framework☆170Updated 3 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆280Updated 3 months ago
- A Python package for calculating molecular features☆187Updated last week
- ☆76Updated 11 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆92Updated 2 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆114Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last week
- Molecular structure optimizer☆127Updated 2 years ago
- Experimental and calculated small molecule hydration free energies☆126Updated 3 years ago
- Molecular Orbital PACkage☆161Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆190Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆123Updated 3 weeks ago
- Force fields produced by the Open Force Field Initiative☆168Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago
- AI-enhanced computational chemistry☆115Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 8 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆171Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Conversion tool for molecular simulations☆213Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- A collection of Neural Network Models for chemistry☆172Updated last month
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆126Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆63Updated last month
- ORCA Python Interface☆97Updated this week