n2p2 - A Neural Network Potential Package
☆241Mar 17, 2025Updated last year
Alternatives and similar repositories for n2p2
Users that are interested in n2p2 are comparing it to the libraries listed below
Sorting:
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- An open-source Python package for creating fast and accurate interatomic potentials.☆347Feb 6, 2026Updated last month
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆462Sep 27, 2025Updated 5 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 5 months ago
- A... M... L...☆52Feb 18, 2022Updated 4 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated 3 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆449Mar 2, 2026Updated 2 weeks ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,895Updated this week
- i-PI: a universal force engine☆289Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆882Mar 4, 2026Updated 2 weeks 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 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,108Updated this week
- Code for training PhysNet models☆113Oct 16, 2022Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Jan 27, 2022Updated 4 years ago
- A Python library for building atomic neural networks☆124Mar 6, 2026Updated 2 weeks ago
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated last year
- Graphics Processing Units Molecular Dynamics☆739Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆382Mar 1, 2026Updated 2 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 5 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆153Jun 27, 2024Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆32Jun 14, 2020Updated 5 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- ☆43Dec 29, 2023Updated 2 years ago
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆241Feb 24, 2026Updated 3 weeks ago
- Quantum chemistry and solid state physics software package☆1,079Updated this week
- Public development project of the LAMMPS MD software package☆2,821Updated this week
- high dimensional neural network potential☆23Dec 8, 2022Updated 3 years ago
- FLAME: a library for atomistic modeling environments☆26Feb 21, 2025Updated last year
- A grain boundary generation code☆83Sep 12, 2023Updated 2 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- scalable molecular simulation☆141Mar 12, 2026Updated last week
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago