Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
☆88May 6, 2022Updated 4 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☆293Jul 13, 2026Updated 2 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Code for training PhysNet models☆118Oct 16, 2022Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆962Sep 1, 2026Updated 2 weeks 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.
- A flexible workflow for on-the-fly learning of interatomic potential models.☆35Aug 13, 2026Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 4 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆940Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Pytorch differentiable molecular dynamics☆188Sep 5, 2022Updated 4 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆169Jun 13, 2025Updated last year
- Training neural network potentials☆482Aug 14, 2026Updated last month
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆501May 29, 2026Updated 3 months ago
- 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.
- add the influence of external field to REANN model☆33Sep 20, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 5 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆73Feb 26, 2026Updated 6 months ago
- Build neural networks for machine learning force fields with JAX☆138Jun 2, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- A modular framework for neural networks with Euclidean symmetry☆1,285Feb 13, 2026Updated 7 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆560Sep 6, 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.
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 4 years ago
- ☆22Nov 29, 2021Updated 4 years ago
- A Python library for building atomic neural networks☆130Updated this week
- ☆140May 3, 2026Updated 4 months ago
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆362Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆104Jan 7, 2026Updated 8 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 months 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.
- ANI-1 neural net potential with python interface (ASE)☆230Mar 11, 2024Updated 2 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,352Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 4 months ago
- ☆68Dec 9, 2024Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆25Aug 31, 2025Updated last year
- Diffusion models for disordered materials☆23Nov 18, 2025Updated 10 months ago