Visit our GitHub repository to discover some of the open-source software developed (and being developed) within the group:
Other projects the group members have been involved in developing and maintaining are:
- Symmetry_Seeker_NN: This code provides an implementation of the Symmetry Seeker Neural Network (SSNN) model based on Tensorflow-Keras. The NN model has been designed to identify discrete symmetry groups from data sets, as well as for solving inverse design problems that entail symmetry-related multivalued solutions.
- Clinamen2: A general-purpose, functional-style Python implementation of the covariance matrix adaptation evolutionary strategy (CMA-ES) and a framework to apply it to atomistic calculations.
- NeuralIL: A neural-network force field based on the Behler-Parrinello architecture but featuring a modern JAX-based implementation, improved activation functions, normalization, uncertainty estimation and a nonlinear optimizer among other improvements.
- BTE-Barna: A software package that extends almaBTE with iterative and Monte Carlo solvers of the BTE to work with nanosystems based on 2D materials, within and beyond the relaxation-time approximation.
- BoltzTraP2: A crystal-symmetry-aware framework to perform electronic band interpolation and compute thermoelectric transport coefficients. Link to the repository.
- ShengBTE: A solver of the Boltzmann transport equation (BTE) for phonons enabling predictive calculations of the lattice thermal conductivity of pristine crystals from ab-initio results. Link to the repository.
- almaBTE: A more modern solver of the BTE for phonons that extends the method to systems with boundaries and defects, as well as to time-dependent problems.