lekah / samosLinks
Suite for Analysis of Molecular Simulations
☆11Updated last month
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
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last month
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- ☆21Updated last year
- ☆98Updated 11 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- ☆30Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆22Updated last year
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- The Wren sits on its Roost in the Aviary.☆60Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- python workflow toolkit☆43Updated last month
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- ☆31Updated 9 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated this week
- ☆101Updated last week