mannodiarun / mrs_spring_tutorialLinks
This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.
☆13Updated 8 months ago
Alternatives and similar repositories for mrs_spring_tutorial
Users that are interested in mrs_spring_tutorial are comparing it to the libraries listed below
Sorting:
- materialyzeai / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 5 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Phonons from ML force fields☆23Updated 5 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated this week
- ☆27Updated 11 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆45Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- high dimensional neural network potential☆22Updated 3 years ago
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- Defect analysis modules for pymatgen☆59Updated last week
- ☆72Updated 2 years ago
- ☆19Updated 4 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- Quick tools for materials chemistry☆19Updated 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
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 8 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year