lekah / samosLinks
Suite for Analysis of Molecular Simulations
☆11Updated 2 months ago
Alternatives and similar repositories for samos
Users that are interested in samos are comparing it to the libraries listed below
Sorting:
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- Metadynamics code on the G-space.☆15Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11Updated 7 years ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- ☆21Updated last year
- ☆28Updated 3 weeks ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆69Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 10 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 4 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 2 months ago
- Active Learning for Machine Learning Potentials☆56Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆9Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆86Updated last week
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- ☆89Updated 8 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 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
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆21Updated 6 years ago
- ☆24Updated last month
- ☆43Updated last year
- ☆89Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆106Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year