CGCNN with personal modifications for defect calculations
☆15Jan 19, 2024Updated 2 years ago
Alternatives and similar repositories for cgcnndefect
Users that are interested in cgcnndefect are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆43Updated this week
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- Defect analysis modules for pymatgen☆68Updated this week
- A plugin for the AiiDA platform providing workflows for calculations with defects☆12Aug 22, 2024Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆18Aug 24, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- ☆12Sep 21, 2026Updated last month
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- ☆12Nov 19, 2023Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- 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.
- Benchmark of crystal structure prediction algorithms☆16Jun 9, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆35Oct 2, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated 2 years ago
- Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models☆12Jan 14, 2023Updated 3 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 8 months ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Generate isosurface from density data☆15Sep 7, 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.
- A python library for calculating materials properties from the PES☆157Updated this week
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 4 months ago
- Ultra fast atomistic storage database for random reads and ML training☆13Sep 30, 2026Updated 3 weeks ago
- ☆14Nov 16, 2022Updated 3 years ago
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated 3 weeks ago
- ☆14Sep 29, 2026Updated last month
- 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
- Commands to run VASP jobs automatically. Pre-processing or post-processing☆10Jan 8, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Feb 7, 2019Updated 7 years ago
- The High-Throughput Toolkit (httk) is a toolkit for preparing and running calculations, analyzing the results, and storing the results an…☆13Aug 10, 2026Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- ☆14Mar 19, 2025Updated last year
- A foundational potential energy dataset for materials☆61Updated this week