Compute neighbor lists for atomistic systems
☆87Oct 5, 2026Updated last week
Alternatives and similar repositories for vesin
Users that are interested in vesin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 2 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆109Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 8 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆32Sep 24, 2026Updated 2 weeks ago
- Computing representations for atomistic machine learning☆83Oct 1, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆80Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- ☆63Sep 16, 2026Updated 3 weeks ago
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- Universal machine-learning models for advanced atomistic simulations☆243Oct 2, 2026Updated last week
- ☆140May 3, 2026Updated 5 months ago
- train and use graph-based ML models of potential energy surfaces☆130Sep 22, 2026Updated 2 weeks ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆79Apr 5, 2026Updated 6 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Code for automated fitting of machine learned interatomic potentials.☆162Updated this week
- ☆18Feb 26, 2026Updated 7 months ago
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 10 months ago
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆105Sep 14, 2026Updated 3 weeks ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆170Sep 27, 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…☆442Sep 24, 2026Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 6 months ago
- Point Edge Transformer☆37Sep 28, 2025Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- jobflow is a library for writing computational workflows.☆128Sep 7, 2026Updated last month
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 7 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- ☆22May 7, 2025Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆17Oct 5, 2026Updated last week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆109Aug 25, 2026Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Oct 3, 2026Updated last week
- Library for Crystal Symmetry in Rust☆84Updated this week
- AI Agents on 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.
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆235Apr 17, 2026Updated 5 months ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆56Updated this week
- ☆19Mar 14, 2023Updated 3 years ago
- Torch-native, batchable, atomistic simulations.☆502Updated this week
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆241Updated this week