Flow matching for accelerated simulation of atomic transport
☆64Oct 17, 2025Updated 5 months ago
Alternatives and similar repositories for liflow
Users that are interested in liflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆27Oct 8, 2024Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆37Feb 10, 2026Updated 2 months ago
- 💊 Cutting-edge automation of computational drug discovery pipelines☆31Jul 24, 2025Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- Polymer property prediction with GNNs and deep set learning.☆31May 31, 2023Updated 2 years ago
- A RL framework for Crystal Structure Generation using GRPO☆41Feb 8, 2026Updated 2 months ago
- Torch-native, batchable, atomistic simulations.☆441Apr 2, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆44Oct 17, 2025Updated 5 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆46Feb 25, 2026Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 6 months ago
- ☆23Jul 3, 2025Updated 9 months ago
- Grand canonical optimization of grain boundary phases.☆33May 9, 2025Updated 11 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆51Dec 3, 2025Updated 4 months ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆528Updated this week
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 7 months ago
- ☆47Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆157Mar 16, 2026Updated 3 weeks ago
- 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.
- Atomistic machine learning models you can use everywhere for everything☆38Updated this week
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆24Updated this week
- Compute neighbor lists for atomistic systems☆74Apr 2, 2026Updated last week
- AI for crystal materials☆124Apr 3, 2026Updated last week
- Fast protein backbone flexibility prediction model☆35Jan 4, 2026Updated 3 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- ☆28Apr 3, 2025Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- Repository to host supporting information and code samples for Accelerated DFT☆37Apr 29, 2025Updated 11 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 6 months ago
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆31Jun 5, 2025Updated 10 months ago
- ☆12May 13, 2022Updated 3 years ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆43Apr 11, 2023Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆135Jun 2, 2025Updated 10 months ago