duartegroup / autodELinks
automated reaction profile generation
☆194Updated last month
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☆153Updated 3 weeks ago
- the simple alchemistry library☆227Updated last month
- molSimplify code☆202Updated last month
- AI-enhanced computational chemistry☆122Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆283Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated last week
- Light-weight tight-binding framework☆172Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- ☆76Updated 11 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- Molecular Orbital PACkage☆162Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated last week
- Molecular structure optimizer☆127Updated 2 years ago
- Conversion tool for molecular simulations☆216Updated last year
- ☆153Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated last week
- Experimental and calculated small molecule hydration free energies☆127Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆170Updated 3 weeks ago
- A Python package for calculating molecular features☆206Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆121Updated 2 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- ORCA Python Interface☆104Updated last week
- Python API for the extended tight binding program package☆120Updated last year
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last month
- ☆54Updated 2 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago