Teoroo-CMC / PiNNLinks
A Python library for building atomic neural networks
☆115Updated 2 months ago
Alternatives and similar repositories for PiNN
Users that are interested in PiNN are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- Generating Deep Potential with Python☆67Updated last week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆79Updated this week
- Python Suite for Advanced General Ensemble Simulations☆88Updated 3 weeks ago
- Official implementation of DeepDFT model☆79Updated 2 years ago
- ☆59Updated 6 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- ☆108Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- Atomic interaction potentials based on artificial neural networks☆118Updated 2 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 2 weeks ago
- ☆67Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆62Updated 9 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆102Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated last week
- ☆80Updated this week
- ☆40Updated last week
- a package for developing machine learning-based chemically accurate energy and density functional models☆109Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- General purpose tools for high-throughput catalysis☆94Updated last month