This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics"
☆12Sep 23, 2024Updated 2 years ago
Alternatives and similar repositories for Perov_CGCNN
Users that are interested in Perov_CGCNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Oct 29, 2026Updated last week
- Script to generate distorted perovskite structures☆13Updated this week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- ☆14May 1, 2026Updated 6 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- ☆14Nov 2, 2024Updated 2 years ago
- Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative …☆12Feb 27, 2021Updated 5 years ago
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated 2 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 last month
- [Nature Communications] Official code for "Siamese Foundation Models for Crystal Structure Prediction".☆18May 13, 2026Updated 5 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆13Jun 22, 2023Updated 3 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆32Sep 8, 2024Updated 2 years ago
- 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.
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- A set of tools and structures for modelling perovskite polytypes☆13Jun 18, 2023Updated 3 years ago
- ☆12Oct 1, 2026Updated last month
- Enhanced sampling algorithms for the active learning of machine learning interatomic potentials (ML-IPs), implemented in Julia.☆10Jan 31, 2025Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆15Aug 5, 2026Updated 3 months ago
- ☆16Dec 24, 2025Updated 10 months ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆12Oct 1, 2020Updated 6 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 3 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Mandala is an E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance based …☆12Updated this week
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆14Apr 2, 2026Updated 7 months ago
- Code and data used to create and evaluate LLM4Mat-Bench☆35Jan 31, 2026Updated 9 months ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆22Sep 28, 2026Updated last month
- Design of mechanical metamaterials in python3 and C☆13Jul 6, 2023Updated 3 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated last year
- AI boosted Q-robot for VASP daily processing.☆15Oct 30, 2026Updated last week
- FTCP code☆37Oct 11, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Program for revealing non-covalent interactions☆39Oct 21, 2022Updated 4 years ago
- Official implementation of MultiMat (Newton 2025)☆24Mar 10, 2025Updated last year
- Graphic user interface (GUI) for the battery database.☆16Feb 10, 2023Updated 3 years ago
- ☆17May 6, 2026Updated 6 months ago
- ☆17Apr 22, 2025Updated last year
- ☆22Jul 3, 2026Updated 4 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆33Nov 9, 2022Updated 3 years ago