ml-electron-project / NNfunctional
☆35Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for NNfunctional
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆25Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- high dimensional neural network potential☆19Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated this week
- An algorithm to match crystal structures atom-to-atom☆51Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated 3 months ago
- ☆21Updated 5 years ago
- Implementation of a machine learned density functional☆33Updated 5 months ago
- python workflow toolkit☆35Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- ☆41Updated 5 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated 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…☆69Updated last week
- Python-based Fermi-Löwdin orbital self-interaction-correction☆22Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- New version of dft-book for Quantum Espresso☆42Updated 4 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆55Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆32Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- ☆46Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week