jhrmnn / pybernyLinks
Molecular structure optimizer
☆128Updated 3 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.☆128Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆153Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆199Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- ORCA Python Interface☆106Updated this week
- Light-weight tight-binding framework☆181Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- ☆61Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- ☆86Updated 3 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 6 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 3 weeks ago
- Python Library for Automating Molecular Simulations☆87Updated 3 weeks ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- ☆36Updated 2 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆138Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- The source of the votca-csg and xtp packages☆58Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago