We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.
☆23Oct 28, 2024Updated last year
Alternatives and similar repositories for phonon_prediction
Users that are interested in phonon_prediction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Sep 1, 2025Updated 6 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 2 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
- ☆22Mar 18, 2024Updated 2 years ago
- Phonons from ML force fields☆23Mar 22, 2026Updated last week
- 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.
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Generator of polynomial machine learning potentials☆20Updated this week
- ☆15Apr 8, 2023Updated 2 years ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Mar 30, 2025Updated last year
- ☆13Dec 14, 2024Updated last year
- ☆14Jul 13, 2025Updated 8 months ago
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆33Dec 19, 2024Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years 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.
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆45Feb 25, 2026Updated last month
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆35Feb 10, 2026Updated last month
- WanTiBEXOS code repository☆16Feb 3, 2026Updated last month
- Structural constraint integration in a generative model for the discovery of quantum materials☆30Oct 2, 2025Updated 5 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years 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.
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆27Updated this week
- Different utilities used by our group☆29Feb 6, 2026Updated last month
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 6 months ago
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- Generate symmetrized force constants☆27Updated this week
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 5 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated 2 months ago
- Crsytal simulation tools☆10Updated this week
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆29May 19, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- AICON2: A program for calculating transport properties quickly and accurately☆15Sep 25, 2023Updated 2 years ago
- Convolutional neural net to classify states of the classical Ising gauge theory (TensorFlow)☆10May 10, 2016Updated 9 years ago