Flow matching for accelerated simulation of atomic transport
☆67Oct 17, 2025Updated 7 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 7 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)☆40Feb 10, 2026Updated 3 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆54Apr 19, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆17Updated this week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆15Dec 11, 2025Updated 5 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
- 💊 Cutting-edge automation of computational drug discovery pipelines☆33Jul 24, 2025Updated 9 months ago
- ☆20Apr 9, 2024Updated 2 years ago
- A RL framework for Crystal Structure Generation using GRPO☆43Feb 8, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Torch-native, batchable, atomistic simulations.☆460May 13, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- ☆43Dec 29, 2023Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 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
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆70Sep 23, 2025Updated 7 months ago
- ☆23Jul 3, 2025Updated 10 months ago
- Grand canonical optimization of grain boundary phases.☆33Apr 12, 2026Updated last month
- 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 unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆77Apr 21, 2026Updated last month
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆48Apr 20, 2026Updated last month
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆548May 11, 2026Updated last week
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 8 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆159Mar 16, 2026Updated 2 months ago
- Atomistic machine learning models you can use everywhere for everything☆39Updated this week
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- ☆49May 3, 2026Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 3 months ago
- 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.
- Compute neighbor lists for atomistic systems☆79Updated this week
- Fast protein backbone flexibility prediction model☆35Jan 4, 2026Updated 4 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 3 months ago
- AI for crystal materials☆133May 12, 2026Updated last week
- ☆29Apr 3, 2025Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago