lab-cosmo / niceLinks
☆12Updated last year
Alternatives and similar repositories for nice
Users that are interested in nice are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- 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 this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Generate symmetrized force constants☆21Updated last week
- python workflow toolkit☆39Updated 4 months ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆19Updated last week
- ☆29Updated 5 months ago
- Phonons from ML force fields☆21Updated 2 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- Tools for machine learnt interatomic potentials☆29Updated this week
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- ☆21Updated 5 years ago
- MACE_Osaka24 models☆15Updated 6 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆33Updated 3 months ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 8 months ago
- graph2mat: Graph to matrix conversion☆13Updated last week
- Random symmetric initialization of crystals☆21Updated 7 years ago
- ☆20Updated last year
- 2017-09-26 Linux source.☆13Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 7 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago