lab-cosmo / nice
☆12Updated 10 months ago
Alternatives and similar repositories for nice:
Users that are interested in nice are comparing it to the libraries listed below
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- ☆20Updated 11 months ago
- ☆20Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆26Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated 2 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆18Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆17Updated 9 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 7 months ago
- ☆29Updated 2 months ago
- Band structure unfolding made easy!☆45Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆47Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated last month
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- python workflow toolkit☆37Updated 2 weeks ago
- ☆21Updated 5 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆16Updated 4 months ago
- ☆16Updated 3 years ago
- python workflow for GW-BSE calculation☆25Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year