andreagrisafi / SALTEDLinks
Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
☆41Updated this week
Alternatives and similar repositories for SALTED
Users that are interested in SALTED are comparing it to the libraries listed below
Sorting:
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- ☆33Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- ☆42Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- ☆118Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- Computing representations for atomistic machine learning☆76Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆52Updated 2 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆46Updated this week
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- python workflow toolkit☆43Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆31Updated 5 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- Active Learning for Machine Learning Potentials☆63Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month
- A... M... L...☆52Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago