argonne-lcf / active-learning-md
Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide"
☆27Updated 3 years ago
Alternatives and similar repositories for active-learning-md:
Users that are interested in active-learning-md are comparing it to the libraries listed below
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last week
- ☆21Updated last year
- python workflow toolkit☆37Updated last month
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 8 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- ☆20Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆16Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated last month
- ☆21Updated 5 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆50Updated last week
- ☆17Updated 4 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆26Updated 2 months ago