KRICT-DATA / Perov_CGCNNLinks
This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics"
☆10Updated last year
Alternatives and similar repositories for Perov_CGCNN
Users that are interested in Perov_CGCNN are comparing it to the libraries listed below
Sorting:
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 9 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- Random symmetric initialization of crystals☆25Updated 8 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Updated 2 months ago
- ☆15Updated 2 years ago
- zeo++ fork of the LSMO☆21Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆26Updated 2 months ago
- Phonons from ML force fields☆23Updated 6 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 6 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 9 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆22Updated 2 years ago
- Tools for machine learnt interatomic potentials☆42Updated 3 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 6 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated 2 weeks 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)☆13Updated 4 years ago
- Quick tools for materials chemistry☆19Updated last year
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- ☆17Updated 9 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week