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 10 months ago
- A collection of files related to machine learning force fields☆22Updated 2 years 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
- zeo++ fork of the LSMO☆22Updated 3 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Updated 3 months ago
- Quick tools for materials chemistry☆19Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 6 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Random symmetric initialization of crystals☆25Updated 8 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated this week
- Tools for machine learnt interatomic potentials☆42Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- A software for automating materials science computations☆33Updated 3 months ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆21Updated 2 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Updated 6 years ago