Deep PXRD Crystallography with CDVAE.
☆31Jun 27, 2025Updated 11 months ago
Alternatives and similar repositories for cdvae_xrd
Users that are interested in cdvae_xrd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆25Oct 2, 2023Updated 2 years ago
- AutoFP is an auto tools for FullProf Rietveld refinement with expert system algorithm !☆35May 14, 2026Updated 3 weeks ago
- ☆12Dec 15, 2023Updated 2 years ago
- Gaussian process augmented with a probabilistic model of expected system's behavior☆15Mar 18, 2022Updated 4 years ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆24May 9, 2024Updated 2 years ago
- AI Agents on 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.
- A repository for implementing graph network models based on atomic structures.☆110Aug 8, 2024Updated last year
- ☆23Jul 3, 2025Updated 11 months ago
- ☆42Jun 1, 2026Updated last week
- Structural constraint integration in a generative model for the discovery of quantum materials☆31Oct 2, 2025Updated 8 months ago
- ☆15Jul 17, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- ☆18Jan 6, 2025Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- ☆11May 3, 2026Updated last month
- 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.
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Apr 24, 2026Updated last month
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz …☆11Mar 30, 2026Updated 2 months ago
- ☆29May 13, 2025Updated last year
- High-throughput simulation for crystalline interfaces☆20Jun 5, 2026Updated last week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆39Oct 4, 2023Updated 2 years ago
- 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.
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- PyTorch implementation for "Long Horizon Temperature Scaling", ICML 2023☆21May 31, 2023Updated 3 years ago
- ☆15Nov 29, 2023Updated 2 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Twin-deep neural network for semi-supervised learning of materials properties☆12Feb 1, 2023Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 22, 2026Updated last month
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆44May 30, 2024Updated 2 years ago
- Neural SPH☆45Nov 23, 2025Updated 6 months ago
- 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.
- ☆11Aug 30, 2024Updated last year
- Modules for generating nanoscale+ atomic scenes, primarily using pymatgen as generators with S/TEM image simulation in mind☆16Mar 5, 2025Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- NeurIPS 2020 Spotlight Paper☆13Dec 20, 2021Updated 4 years ago
- SAGA: A Security Architecture for Governing AI Agentic Systems☆24May 18, 2026Updated 3 weeks ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 3 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated last year