lab-cosmo / librascalLinks
A scalable and versatile library to generate representations for atomic-scale learning
☆82Updated last year
Alternatives and similar repositories for librascal
Users that are interested in librascal are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆127Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated last week
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Computing representations for atomistic machine learning☆74Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years 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 5 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated last month
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- Many-body dispersion library☆56Updated 2 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last week
- ☆31Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated 3 weeks ago
- The source of the votca-csg and xtp packages☆57Updated last week
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ☆99Updated 11 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆123Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 2 weeks ago