bartolsthoorn / SOAPYLinks
SOAP (Smooth Overlap of Atomic Positions) implementation with numpy
☆11Updated 7 years ago
Alternatives and similar repositories for SOAPY
Users that are interested in SOAPY are comparing it to the libraries listed below
Sorting:
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 5 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 4 months ago
- python workflow toolkit☆40Updated 4 months ago
- ☆29Updated 5 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- A... M... L...☆49Updated 3 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- ☆21Updated last year
- Active Learning for Machine Learning Potentials☆55Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆81Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated this week
- ☆67Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated 2 weeks ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- add the influence of external field to REANN model☆24Updated 9 months ago