A Python library for building atomic neural networks
☆124Mar 6, 2026Updated 2 weeks ago
Alternatives and similar repositories for PiNN
Users that are interested in PiNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆462Sep 27, 2025Updated 5 months ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆76Sep 23, 2024Updated last year
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- n2p2 - A Neural Network Potential Package☆241Mar 17, 2025Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆153Jun 27, 2024Updated last year
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- ☆17Jan 2, 2021Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆86May 6, 2022Updated 3 years ago
- Atomic interaction potentials based on artificial neural networks☆127Dec 18, 2025Updated 3 months ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Updated this week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 6 months ago
- Python library for advanced atomistic simulations☆23Sep 21, 2017Updated 8 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆469Mar 4, 2026Updated 3 weeks ago
- i-PI: a universal force engine☆289Mar 18, 2026Updated last week
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- An interactive structure/property explorer for materials and molecules☆173Updated this week
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- ☆65Dec 9, 2024Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 5 months ago
- ☆21Nov 29, 2021Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated 2 months ago
- Scripts to interface TorchANI NNP with NAMD☆32Aug 1, 2023Updated 2 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆347Feb 6, 2026Updated last month
- ☆12Sep 9, 2020Updated 5 years ago
- A... M... L...☆52Feb 18, 2022Updated 4 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- ML potentials via transfer learning☆26Mar 13, 2026Updated last week
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 8 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆541Mar 4, 2026Updated 3 weeks ago