harharkh / sb_desc
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
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- ☆19Updated 11 months ago
- ☆17Updated 4 years ago
- ☆20Updated last year
- ☆28Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- Random symmetric initialization of crystals☆20Updated 7 years ago
- ☆21Updated 5 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 2 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 2 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆42Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated last month
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- python workflow toolkit☆37Updated last week
- Wyckoff Inorganic Crystal Generator Framework☆20Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆39Updated last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 7 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- high dimensional neural network potential☆21Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago