eljost / pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
☆111Updated last month
Alternatives and similar repositories for pysisyphus:
Users that are interested in pysisyphus are comparing it to the libraries listed below
- code for single-ended and double-ended molecular GSM☆56Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Molecular structure optimizer☆117Updated 2 years ago
- Light-weight tight-binding framework☆116Updated last week
- Force field for ionic liquids☆63Updated 9 months ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 8 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…☆73Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆143Updated 8 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Molecular Orbital PACkage☆147Updated last month
- AI-enhanced computational chemistry☆80Updated last month
- ☆34Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆178Updated 3 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆52Updated 2 months ago
- ☆44Updated this week
- ☆43Updated 2 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- Gromacs to Lammps simulation converter☆78Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- A repository for quantum chemistry basis sets☆172Updated 2 months ago
- ☆58Updated 4 months ago
- ☆63Updated 4 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 months ago
- Tool to build force field input files for molecular simulation☆168Updated 2 months ago