paolodeangelis / SEI_builderLinks
This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.
☆11Updated last week
Alternatives and similar repositories for SEI_builder
Users that are interested in SEI_builder are comparing it to the libraries listed below
Sorting:
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆15Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆21Updated last year
- DFT dataset and machine learning models for high entropy alloys☆18Updated last year
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- LAMMPS plugin for AiiDA☆26Updated last week
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- ☆39Updated 10 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Tools for machine learnt interatomic potentials☆39Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- materials science related animations☆13Updated 10 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Quick tools for materials chemistry☆19Updated last year
- ☆27Updated last month
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago