jhrmnn / pybernyLinks
Molecular structure optimizer
☆124Updated 2 years ago
Alternatives and similar repositories for pyberny
Users that are interested in pyberny are comparing it to the libraries listed below
Sorting:
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆100Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆182Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last month
- code for single-ended and double-ended molecular GSM☆61Updated 3 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆97Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- ☆60Updated last month
- Light-weight tight-binding framework☆156Updated 2 weeks ago
- ☆85Updated 11 months ago
- ORCA Python Interface☆75Updated last week
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆73Updated 2 months ago
- Python Library for Automating Molecular Simulations☆83Updated this week
- eChem: Jupyter book on theoretical chemistry☆107Updated last month
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆95Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆148Updated 11 months ago
- ☆35Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated last month
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago