lab-cosmo / librascal
A scalable and versatile library to generate representations for atomic-scale learning
☆80Updated 10 months ago
Related projects ⓘ
Alternatives and complementary repositories for librascal
- Computing representations for atomistic machine learning☆45Updated this week
- A many-body extension of the FLARE code.☆35Updated 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…☆69Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆66Updated 3 months ago
- Molecular structure optimizer☆113Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- ☆41Updated 5 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆61Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated last week
- ☆72Updated last week
- Machine Learning Interatomic Potential Predictions☆86Updated 9 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- ☆46Updated 3 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆31Updated 2 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- ☆26Updated last week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆35Updated last month
- Library first implementation of the D3 dispersion correction☆55Updated this week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆58Updated last month
- ☆40Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆69Updated 3 weeks ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Tools to interface ChIMES with various external codes.☆20Updated 3 months ago
- Geometry optimization code that includes the TRIC coordinate system☆156Updated last month
- Thermal and photochemical reaction path optimization and discovery☆57Updated 6 months ago
- ☆57Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆53Updated last year