mir-group / allegroLinks
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
☆442Updated 2 weeks ago
Alternatives and similar repositories for allegro
Users that are interested in allegro are comparing it to the libraries listed below
Sorting:
- NequIP is a code for building E(3)-equivariant interatomic potentials☆830Updated last week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆584Updated last week
- Neural Network Force Field based on PyTorch☆282Updated 3 months ago
- Torch-native, batchable, atomistic simulations.☆374Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆344Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆962Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆340Updated 3 months ago
- Graph deep learning library for materials☆477Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆671Updated 10 months ago
- Training neural network potentials☆452Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆201Updated last week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆453Updated 2 months ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆306Updated 8 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆442Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆204Updated last week
- SchNet - a deep learning architecture for quantum chemistry☆274Updated 7 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- A code to generate atomic structure with symmetry☆346Updated this week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆289Updated 3 months ago
- atomate2 is a library of computational materials science workflows☆258Updated this week
- A toolkit for visualizations in materials informatics.☆285Updated 3 weeks ago
- Matbench: Benchmarks for materials science property prediction☆177Updated last year
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆371Updated last week
- i-PI: a universal force engine☆281Updated 2 weeks ago
- n2p2 - A Neural Network Potential Package☆240Updated 8 months ago
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆174Updated 2 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆305Updated 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆371Updated last week
- Converts an xyz file to an RDKit mol object☆288Updated 10 months ago