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:
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- Molecular structure optimizer☆126Updated 2 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☆104Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- A many-body extension of the FLARE code.☆37Updated 3 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Tight Binding Machine Learning Toolkit☆44Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- Many-body dispersion library☆56Updated last year
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- python workflow toolkit☆43Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated this week
- code for single-ended and double-ended molecular GSM☆63Updated last week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 4 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…☆74Updated 5 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆44Updated 3 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last month
- ☆86Updated 2 weeks ago