This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics"
☆10Sep 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.☆11Nov 10, 2025Updated 4 months 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
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months 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
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Feb 18, 2026Updated last month
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13May 8, 2023Updated 2 years ago
- Design of mechanical metamaterials in python3 and C☆13Jul 6, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Graph-based Deep Learning of Polycrystals☆18Nov 12, 2022Updated 3 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- 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…☆27May 25, 2023Updated 2 years ago
- Graphic user interface (GUI) for the battery database.☆16Feb 10, 2023Updated 3 years ago
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 3 months ago
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated last month
- Structural constraint integration in a generative model for the discovery of quantum materials☆29Oct 2, 2025Updated 5 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- Partial Charge assignment for Molecular Dynamics☆23Dec 15, 2025Updated 3 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 6 months ago
- Program for revealing non-covalent interactions☆36Oct 21, 2022Updated 3 years ago
- ☆13Feb 11, 2026Updated last month
- ☆24Jan 20, 2025Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated 2 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆140Mar 3, 2026Updated 3 weeks ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Feb 23, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- ☆16Oct 8, 2023Updated 2 years ago
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- Python package to analyse the structural dynamics of perovskites☆51Jan 14, 2026Updated 2 months ago
- ML potentials via transfer learning☆26Updated this week