lab-cosmo / librascalLinks
A scalable and versatile library to generate representations for atomic-scale learning
☆81Updated last year
Alternatives and similar repositories for librascal
Users that are interested in librascal are comparing it to the libraries listed below
Sorting:
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- Molecular structure optimizer☆122Updated 2 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 9 months ago
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated last week
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated 2 weeks ago
- A many-body extension of the FLARE code.☆36Updated 3 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…☆73Updated last month
- ☆29Updated 6 months ago
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- A Python library and command line interface for automated free energy calculations☆80Updated last week
- Many-body dispersion library☆55Updated 9 months ago
- python library for atomistic machine learning☆84Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year
- Tools to interface ChIMES with various external codes.☆22Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆84Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 2 weeks ago
- Computing representations for atomistic machine learning☆72Updated last week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆92Updated 3 weeks ago