lab-cosmo / librascalLinks
A scalable and versatile library to generate representations for atomic-scale learning
☆83Updated last year
Alternatives and similar repositories for librascal
Users that are interested in librascal are comparing it to the libraries listed below
Sorting:
- Computing representations for atomistic machine learning☆74Updated 3 weeks ago
- Molecular structure optimizer☆127Updated 3 years ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆30Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆72Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆123Updated 3 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 6 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last month
- python workflow toolkit☆45Updated this week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆66Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆65Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- 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
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated 6 months ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- ☆44Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- Many-body dispersion library☆57Updated last month
- ☆100Updated last year