harharkh / sb_descLinks
Calculation of the spherical Bessel descriptors for machine learning potentials.
☆9Updated 5 years ago
Alternatives and similar repositories for sb_desc
Users that are interested in sb_desc are comparing it to the libraries listed below
Sorting:
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆21Updated last year
- ☆21Updated 5 years ago
- ☆29Updated 5 months ago
- ☆17Updated 4 years ago
- ☆30Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- ☆20Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆14Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- python workflow toolkit☆39Updated 4 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 8 months ago
- ☆67Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- ☆17Updated 4 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year