stfc / aiida-mlipLinks
machine learning interatomic potentials aiida plugin
☆16Updated last week
Alternatives and similar repositories for aiida-mlip
Users that are interested in aiida-mlip are comparing it to the libraries listed below
Sorting:
- ☆72Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- Active Learning for Machine Learning Potentials☆62Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆29Updated 3 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- zeo++ fork of the LSMO☆20Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆47Updated 3 months ago
- A fully featured ASE calculator for xTB☆21Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 months ago
- MACE_Osaka24 models☆21Updated 11 months ago
- LAMMPS plugin for AiiDA☆26Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- A... M... L...☆53Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆72Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago