☆48Jul 1, 2026Updated last month
Alternatives and similar repositories for tojax
Users that are interested in tojax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A high-performance toolkit for atomistic simulations in JAX.☆224Updated this week
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 10 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
- Official repository of Zatom-1, a general-purpose model for 3D molecules and materials☆51Jul 25, 2026Updated 2 weeks ago
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆220Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics☆40Jul 4, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆127Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆30Feb 16, 2026Updated 5 months ago
- Compute neighbor lists for atomistic systems☆84Updated this week
- ☆22Jun 22, 2026Updated last month
- Official implementation of "Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations"☆15Jul 29, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- HIP: Hessians with Interatomic Potentials☆40Jun 23, 2026Updated last month
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆76Updated this week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 10 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Official implement of QHFlow for DFT Hamiltonian prediction☆32Dec 6, 2025Updated 8 months ago
- graph2mat: Graph to matrix conversion☆24Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated last month
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 11 months ago
- Lightweight diffusion transformer for crystalline materials discovery☆25Jul 26, 2026Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆76Aug 3, 2026Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆266Jul 22, 2026Updated 2 weeks ago
- ML potentials via transfer learning☆30Jul 28, 2026Updated last week
- Infrastructure to implement and train NNPs☆28Jul 30, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆128Jul 13, 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.
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆129Updated this week
- Torch-native, batchable, atomistic simulations.☆482Aug 1, 2026Updated last week
- ☆70Jul 9, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆243Updated this week
- Framework for modified sampling from biomolecular generative models☆24Updated this week