andreagrisafi / SALTEDLinks
Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
☆40Updated last week
Alternatives and similar repositories for SALTED
Users that are interested in SALTED are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- ☆106Updated 2 weeks ago
- ☆69Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated 3 weeks ago
- ☆33Updated last year
- python workflow toolkit☆44Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆127Updated last week
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 9 months ago
- Collection of tutorials to use the MACE machine learning force field.☆49Updated last year
- ☆62Updated 11 months ago
- ☆29Updated last week
- Active Learning for Machine Learning Potentials☆59Updated 3 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 9 months ago
- A... M... L...☆51Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week