zadorlab / sellaLinks
A Python software package for saddle point optimization and minimization of atomic systems.
☆120Updated 2 months ago
Alternatives and similar repositories for sella
Users that are interested in sella are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- code for single-ended and double-ended molecular GSM☆63Updated last month
- 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
- ☆108Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆124Updated last month
- A... M... L...☆53Updated 3 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆76Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- ☆50Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- Molecular structure optimizer☆127Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- ☆62Updated 11 months ago
- Light-weight tight-binding framework☆171Updated this week
- AI-enhanced computational chemistry☆118Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 9 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆58Updated 2 months ago
- ☆100Updated last year
- ☆31Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- ORCA Python Interface☆103Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- DeePMD-kit plugin for various graph neural network models☆51Updated this week