Madsen-s-research-group / neuralil-public-releasesLinks
Public releases of the NeuralIL differentiable neural-network force field
☆13Updated 10 months ago
Alternatives and similar repositories for neuralil-public-releases
Users that are interested in neuralil-public-releases are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- ☆29Updated 6 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- ☆21Updated last year
- A Python library and command line interface for automated free energy calculations☆80Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- python workflow toolkit☆40Updated this week
- Defect analysis modules for pymatgen☆49Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆63Updated 10 months ago
- Tight Binding Machine Learning Toolkit☆39Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- AiiDA tutorials web site☆24Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆67Updated 2 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Compute neighbor lists for atomistic systems☆53Updated last week
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- ☆43Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- A command line tool written in Python/C++ for finding optimized SQS structures☆49Updated 2 weeks ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- The TurboGAP code☆17Updated last month