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…☆26Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated 3 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- ☆21Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated 2 weeks ago
- ☆66Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆29Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- ☆29Updated last year
- python workflow toolkit☆37Updated 2 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- Sparse Gaussian Process Potentials☆27Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated this week
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated 2 months ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated last week
- ☆21Updated last year
- ☆25Updated 2 years ago
- ☆41Updated 2 months ago
- ☆20Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆35Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- add the influence of external field to REANN model☆23Updated 7 months ago