An easy (and fast) API for popular 3D molecular datasets!
☆50May 3, 2026Updated 3 weeks ago
Alternatives and similar repositories for datasets
Users that are interested in datasets are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 6 months ago
- ☆20Nov 28, 2024Updated last year
- ☆12Nov 13, 2024Updated last year
- FLOPS counter for all your GPU benchmarking needs☆13Aug 8, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Calculate observables from neural network-based VMC (NN-VMC).☆19Apr 16, 2025Updated last year
- ☆22May 7, 2025Updated last year
- ☆24Apr 17, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- ☆14Apr 26, 2018Updated 8 years ago
- jax library for E3 Equivariant Neural Networks☆231Apr 1, 2026Updated last month
- Efficient 3D molecular generation with flow-matching and Semla☆59Jul 22, 2025Updated 10 months ago
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated 10 months ago
- ☆10Feb 3, 2025Updated last year
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- ☆24Dec 11, 2024Updated last year
- ☆16Nov 2, 2025Updated 6 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆97Jan 7, 2026Updated 4 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆72Nov 2, 2024Updated last year
- ☆12Oct 29, 2024Updated last year
- EquiTriton is a project that seeks to implement high-performance kernels for commonly used building blocks in equivariant neural networks…☆70May 18, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆23Mar 8, 2024Updated 2 years ago
- HIP: Hessians with Interatomic Potentials☆39Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 7 months ago
- Time-reversal Euclidean neural networks based on e3nn☆19Sep 29, 2024Updated last year
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆43Mar 1, 2025Updated last year
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆60Aug 21, 2024Updated last year
- Pre-commit and post-checkout hooks making git better suited for version control of zipped Office Open XML files, e.g. Word/.docx, Excel/.…☆14Mar 22, 2018Updated 8 years ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Structure-based fragment identification in latent space☆30Mar 4, 2026Updated 2 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- ☆16Jul 6, 2023Updated 2 years ago
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 3 months ago
- ☆19Jan 24, 2023Updated 3 years ago
- CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit☆37Updated this week
- ☆24May 15, 2019Updated 7 years ago