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 last year
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:
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Jul 18, 2026Updated last week
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 3 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Jun 24, 2026Updated last month
- A set of tools and structures for modelling perovskite polytypes☆13Jun 18, 2023Updated 3 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☆27Jul 15, 2026Updated last week
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- 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 3 months ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆21Jun 14, 2026Updated last month
- 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.
- Design of mechanical metamaterials in python3 and C☆13Jul 6, 2023Updated 3 years ago
- AI boosted Q-robot for VASP daily processing.☆15Jul 18, 2026Updated last week
- Graph-based Deep Learning of Polycrystals☆19Nov 12, 2022Updated 3 years ago
- Cpp秋招求职总结笔记，包括C++语言基础，计算机网络，Linux操作系统，Socket网络编程基础，多线程服务器个人总结☆11Oct 28, 2020Updated 5 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- Graphic user interface (GUI) for the battery database.☆16Feb 10, 2023Updated 3 years ago
- ☆16Apr 22, 2025Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 7 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.
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 5 months ago
- Intelligent Scientific Agent for Materials Design☆24Jun 29, 2026Updated 3 weeks ago
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆28Aug 5, 2020Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆30Jul 3, 2026Updated 3 weeks ago
- Tensor Atomic Cluster Expansion☆53Updated this week
- Lecture materials for: Ab initio methods in solid state physics.☆29Jan 4, 2026Updated 6 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.
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- ☆25Jan 20, 2025Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆142Mar 3, 2026Updated 4 months ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆25Jun 18, 2026Updated last month
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jul 16, 2026Updated last week
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆11Feb 23, 2018Updated 8 years ago