andreagrisafi / SALTEDLinks
Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
☆40Updated last month
Alternatives and similar repositories for SALTED
Users that are interested in SALTED are comparing it to the libraries listed below
Sorting:
- ☆33Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- ☆108Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- ☆31Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago
- ☆62Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated 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…☆76Updated 6 months ago
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- DeePMD-kit plugin for various graph neural network models☆51Updated this week
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- python workflow toolkit☆45Updated this week
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- ☆100Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- add the influence of external field to REANN model☆25Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 2 weeks ago