eljost / pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
☆97Updated this week
Related projects ⓘ
Alternatives and complementary repositories for pysisyphus
- Thermal and photochemical reaction path optimization and discovery☆55Updated 5 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆61Updated 2 weeks ago
- Molecular structure optimizer☆112Updated last year
- Light-weight tight-binding framework☆96Updated this week
- code for single-ended and double-ended molecular GSM☆52Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆68Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆65Updated 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…☆69Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 2 months ago
- ☆39Updated this week
- ☆35Updated this week
- A... M... L...☆47Updated 2 years ago
- Molecular Orbital PACkage☆124Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆40Updated 2 years ago
- ☆57Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆44Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆20Updated last month
- ☆54Updated 6 months ago
- An open source Python framework for transition interface and path sampling calculations.☆105Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆59Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆136Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆38Updated 5 months ago
- Gromacs to Lammps simulation converter☆68Updated 11 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 8 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆30Updated last month
- MLP training for molecular systems☆39Updated this week
- Force field for ionic liquids☆55Updated 3 months ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆41Updated 4 months ago