GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
☆27Apr 26, 2023Updated 3 years ago
Alternatives and similar repositories for gemnet_tf
Users that are interested in gemnet_tf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆223Apr 26, 2023Updated 3 years ago
- ☆12Dec 15, 2023Updated 2 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)☆72Nov 15, 2023Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 7 months 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.
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆328Aug 25, 2025Updated 10 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆52Jul 14, 2026Updated last week
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- 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.
- materials science related animations☆13Jan 9, 2025Updated last year
- Code for training PhysNet models☆117Oct 16, 2022Updated 3 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 8 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 4 months ago
- ☆15Nov 29, 2023Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last week
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆23Jun 6, 2024Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 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.
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆17Jul 3, 2025Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Mar 9, 2020Updated 6 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 10 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆25Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆20Oct 18, 2022Updated 3 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Mar 8, 2023Updated 3 years ago
- ☆20Nov 19, 2025Updated 8 months ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 10 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Feb 28, 2022Updated 4 years ago