andreagrisafi / SALTEDLinks
Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
☆40Updated 4 months ago
Alternatives and similar repositories for SALTED
Users that are interested in SALTED are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- ☆94Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆125Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆94Updated 10 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Computing representations for atomistic machine learning☆73Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated last week
- python workflow toolkit☆43Updated 3 weeks ago
- ☆32Updated last year
- A... M... L...☆50Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Tight Binding Machine Learning Toolkit☆44Updated last month
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- ☆69Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆43Updated 2 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago