bartolsthoorn / SOAPY
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:
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆44Updated 5 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆29Updated 4 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- ☆21Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 7 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- ☆16Updated 2 months ago
- ☆67Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆41Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- A... M... L...☆47Updated 3 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- ☆83Updated 5 months ago
- ☆20Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆27Updated 2 months ago
- Materials Interface: methods in computational materials science☆25Updated 8 years ago