Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
☆87May 6, 2022Updated 3 years ago
Alternatives and similar repositories for SpookyNet
Users that are interested in SpookyNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 2 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Code for training PhysNet models☆115Oct 16, 2022Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated last 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.
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 15, 2026Updated 2 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆916Apr 19, 2026Updated last week
- Pytorch differentiable molecular dynamics☆186Sep 5, 2022Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 10 months ago
- Training neural network potentials☆474Mar 31, 2026Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆476Mar 4, 2026Updated last month
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆218Apr 26, 2023Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last month
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated 10 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Feb 25, 2026Updated 2 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆71Feb 26, 2026Updated 2 months ago
- A modular framework for neural networks with Euclidean symmetry☆1,249Feb 13, 2026Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆543Mar 4, 2026Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python library for building atomic neural networks☆125Mar 26, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated 11 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆352Feb 6, 2026Updated 2 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- ☆21Nov 29, 2021Updated 4 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,160Apr 6, 2026Updated 3 weeks ago
- ☆126Apr 18, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 8 months ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- ☆65Dec 9, 2024Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆185Oct 17, 2025Updated 6 months ago
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- ☆49Apr 21, 2026Updated last week