Deep PXRD Crystallography with CDVAE.
☆27Jun 27, 2025Updated 8 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.☆26Oct 2, 2023Updated 2 years ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆36Dec 19, 2024Updated last year
- ☆11Dec 15, 2023Updated 2 years ago
- Gaussian process augmented with a probabilistic model of expected system's behavior☆15Mar 18, 2022Updated 4 years ago
- A tool to project X-ray diffraction cones on a detector screen at different geometries (tilt, rotation, offset) and X-ray energies.☆14Apr 16, 2025Updated 11 months ago
- A repository for implementing graph network models based on atomic structures.☆108Aug 8, 2024Updated last year
- ☆22Jul 3, 2025Updated 8 months ago
- ☆42Mar 14, 2026Updated last week
- Structural constraint integration in a generative model for the discovery of quantum materials☆29Oct 2, 2025Updated 5 months ago
- ☆14Jul 17, 2023Updated 2 years ago
- Official code for Generative Fractional Diffusion Models☆17Jan 16, 2025Updated last year
- ☆18Jan 6, 2025Updated last year
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- PyTorch implementation for "Training and Inference on Any-Order Autoregressive Models the Right Way", NeurIPS 2022 Oral, TPM 2023 Best Pa…☆15May 31, 2023Updated 2 years ago
- ☆14Apr 15, 2024Updated last year
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated 9 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 10 months ago
- This package provides a pythorch implementation of "FPGAN-Control: A Controllable Fingerprint Generator for Training with Synthetic Data"…☆17Jan 9, 2024Updated 2 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 4 months 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 22, 2023Updated 3 years ago
- ☆27May 13, 2025Updated 10 months ago
- High-throughput simulation for crystalline interfaces☆18Jan 22, 2026Updated 2 months ago
- 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
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- PyTorch implementation for "Long Horizon Temperature Scaling", ICML 2023☆20May 31, 2023Updated 2 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆30Updated this week
- ☆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.☆12Feb 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☆14Sep 13, 2025Updated 6 months ago
- Neural SPH☆43Nov 23, 2025Updated 4 months ago
- ☆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
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Mar 16, 2023Updated 3 years ago
- [CVPR 2026] Accelerating Streaming Video Large Language Models via Hierarchical Token Compression☆52Feb 25, 2026Updated 3 weeks ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆13Jun 22, 2023Updated 2 years ago