Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials"
☆10Dec 2, 2024Updated last year
Alternatives and similar repositories for HT-Phonon-MLIP
Users that are interested in HT-Phonon-MLIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 months ago
- ☆14Dec 14, 2024Updated last year
- 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.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- MACE_Osaka24 models☆30Apr 15, 2026Updated 6 months ago
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆20Oct 7, 2026Updated 2 weeks ago
- ☆39Oct 11, 2026Updated 2 weeks 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.
- ☆17Apr 22, 2025Updated last year
- A benchmark for Large Atomistic Models☆20Oct 19, 2026Updated last week
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- Different utilities used by our group☆39Sep 7, 2026Updated last month
- JAX implementation of the NequIP neural network interatomic potential☆18Feb 24, 2026Updated 8 months ago
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- ☆13Jul 13, 2025Updated last year
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 6 months ago
- ☆22Updated this week
- 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.
- Phonon dynamical structure factor calculation☆13Aug 11, 2023Updated 3 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- URL links to phonondb data☆43May 20, 2026Updated 5 months ago
- Band unfolding for phonons☆64Oct 23, 2024Updated 2 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆25Oct 28, 2024Updated last year
- Diffusion models for disordered materials☆24Nov 18, 2025Updated 11 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆17Aug 31, 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.
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- ☆19Jan 27, 2020Updated 6 years ago
- ☆18Sep 29, 2026Updated 3 weeks ago
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago
- Transfer learning repo☆11Feb 6, 2025Updated last year
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 3 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year