orbital-materials / orb-modelsLinks
ORB forcefield models from Orbital Materials
☆462Updated last week
Alternatives and similar repositories for orb-models
Users that are interested in orb-models are comparing it to the libraries listed below
Sorting:
- Torch-native, batchable, atomistic simulation.☆256Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆417Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆437Updated last month
- Molecular dynamics simulations with an LLM agent☆201Updated 4 months ago
- ☆199Updated this week
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆272Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆524Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆828Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆764Updated this week
- Foundation Model for Materials - FM4M☆241Updated 3 weeks ago
- Training neural network potentials☆427Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆174Updated last week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆247Updated 2 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆651Updated 6 months ago
- Neural Network Force Field based on PyTorch☆276Updated this week
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆282Updated 6 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆241Updated last month
- Graph deep learning library for materials☆374Updated last week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆293Updated 4 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆322Updated 4 years ago
- A collection of QM data for training potential functions☆179Updated 5 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆319Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆201Updated 5 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆314Updated last week
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆177Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆189Updated 2 weeks ago
- scalable molecular simulation☆137Updated last month
- ☆251Updated last year
- A community-curated list of resources related to self-driving labs which combine hardware automation and artificial intelligence to accel…☆172Updated last month
- SchNet - a deep learning architecture for quantum chemistry☆256Updated 6 years ago