Atomistic machine learning models you can use everywhere for everything
☆38Apr 8, 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:
- Generate symmetrized force constants☆27Mar 31, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆89Mar 6, 2026Updated last month
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆72Apr 2, 2026Updated last week
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Mar 31, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Universal interatomic potentials for advanced materials modeling☆189Mar 31, 2026Updated last week
- Compute neighbor lists for atomistic systems☆74Apr 2, 2026Updated last week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated 2 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆142Mar 9, 2026Updated last month
- A foundational potential energy dataset for materials☆53Mar 2, 2026Updated last month
- A flexible and performant framework for training machine learning potentials.☆36Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆64Updated this week
- jobflow is a library for writing computational workflows.☆120Mar 23, 2026Updated 2 weeks ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Computing representations for atomistic machine learning☆79Apr 2, 2026Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆208Feb 16, 2026Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- ☆13Feb 11, 2025Updated last year
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- ☆12Mar 27, 2026Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Mar 27, 2026Updated 2 weeks ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Nov 20, 2024Updated last year
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆139Mar 24, 2026Updated 2 weeks ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆387Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 2 months ago
- A tool for finding optimized SQS structures tool written in C++☆66Mar 28, 2026Updated last week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆47Mar 30, 2026Updated last week
- ☆11Sep 16, 2024Updated last year
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Particle-mesh based calculations of long-range interactions in PyTorch☆78Apr 1, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆441Apr 2, 2026Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- ☆14Apr 26, 2018Updated 7 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Apr 1, 2026Updated last week
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- jax library for E3 Equivariant Neural Networks☆227Apr 1, 2026Updated last week