Madsen-s-research-group / neuralil-public-releasesLinks
Public releases of the NeuralIL differentiable neural-network force field
☆13Updated 8 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:
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- ☆29Updated 4 months ago
- ☆21Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated 3 weeks ago
- 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)☆37Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- ☆16Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated 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
- ☆16Updated 3 years ago
- python workflow toolkit☆39Updated 3 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Phonons from ML force fields☆20Updated last month
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Generate symmetrized force constants☆21Updated this week
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- Compute neighbor lists for atomistic systems☆53Updated 3 weeks ago
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆15Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year