Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures
☆33Dec 19, 2024Updated last year
Alternatives and similar repositories for GNNOpt
Users that are interested in GNNOpt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Structural constraint integration in a generative model for the discovery of quantum materials☆31Oct 2, 2025Updated 7 months ago
- ☆13Nov 2, 2024Updated last year
- Phonons from ML force fields☆24Mar 22, 2026Updated 2 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆42Feb 10, 2026Updated 3 months ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆25Oct 28, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Apr 13, 2026Updated last month
- 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
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆30Feb 16, 2022Updated 4 years ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆18Nov 3, 2025Updated 6 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Updated this week
- 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
- DFT dataset and machine learning models for high entropy alloys☆27Apr 19, 2024Updated 2 years ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆31Mar 14, 2026Updated 2 months ago
- ☆15Sep 14, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Machine Learned Interatomic Potential Tools☆25May 19, 2026Updated last week
- WanTiBEXOS code repository☆17Apr 1, 2026Updated last month
- Wyckoff Inorganic Crystal Generator Framework☆30Mar 7, 2025Updated last year
- AI for crystal materials☆137Updated this week
- ☆12Sep 1, 2025Updated 8 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Generate isosurface from density data☆14Mar 7, 2026Updated 2 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆373Aug 14, 2024Updated last year
- Different utilities used by our group☆35Feb 6, 2026Updated 3 months ago
- ☆14Jul 13, 2025Updated 10 months ago
- ☆20Oct 18, 2022Updated 3 years ago
- Reproduction of CGCNN for predicting material properties☆27May 7, 2026Updated 2 weeks ago
- A mirror of iqist from https://bitbucket.org/huangli712/iqist/☆11Aug 21, 2016Updated 9 years ago
- ☆23Mar 18, 2024Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆41Apr 13, 2026Updated last month
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆203Updated this week
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆28Sep 14, 2020Updated 5 years ago
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆25Oct 2, 2023Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Apr 9, 2026Updated last month
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated 3 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆140Mar 3, 2026Updated 2 months ago