Atomistic machine learning models you can use everywhere for everything
☆47Aug 7, 2026Updated this week
Alternatives and similar repositories for metatomic
Users that are interested in metatomic are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆76Updated this week
- ☆18Feb 26, 2026Updated 5 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 4 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆103Jul 13, 2026Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆84Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆54Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆106Updated this week
- Universal machine-learning models for advanced atomistic simulations☆228Jul 28, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆128Jul 13, 2026Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆65Apr 1, 2026Updated 4 months ago
- A foundational potential energy dataset for materials☆58Updated this week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated last month
- ML potentials via transfer learning☆30Jul 28, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tools for machine learnt interatomic potentials☆50Updated this week
- ☆17Apr 22, 2025Updated last year
- Library for Crystal Symmetry in Rust☆76Aug 3, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆266Jul 22, 2026Updated 2 weeks ago
- Generate symmetrized force constants☆29Updated this week
- ☆11Sep 16, 2024Updated last year
- Point Edge Transformer☆35Sep 28, 2025Updated 10 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 11 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Torch-native, batchable, atomistic simulations.☆482Aug 1, 2026Updated last week
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆129Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- Stable AutoCorrelation Integral Estimator☆17May 18, 2026Updated 2 months ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆157Updated this week
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated 2 weeks ago
- jax library for E3 Equivariant Neural Networks☆233Apr 1, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆62May 27, 2026Updated 2 months ago
- A python library for calculating materials properties from the PES☆149Updated this week
- ☆58Updated this week
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- MACE foundation models (MP, OMAT, mh-1)☆287Jul 12, 2026Updated 3 weeks ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆162Updated this week
- ☆20Updated this week