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atomistica

Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

computational-material-lab

This repository contains codes developed as a part of computational materials lab (MM3110)

computer-modelling-and-simulation

Some Jupyter notebooks that explore computer modelling and simulation techniques.

dft-book

A book on modeling materials using VASP, ase and vasp

dftfit

Interatomic potential creating using DFT training data.

dislocationgbinteraction

Simulation of dislocation loops and their interactions with grain boundaries

dribble

Monte Carlo percolation simulations

fe-gap22-al

Active learning script to enable fracture prediction of GAP

first-principles-zr-grain-boundaries

Code to generate, analyse and visualise the atomistic structures used in the listed Zr GB manuscripts

freeenergylammps

Examples demonstrating how to reproduce the results in the paper.

grain-growth-model

A memory efficient code in C for phase-field modeling of grain growth

grain-growth_anisotropic

An extension of single component grain growth model with metropolis algorithm

interatomic-potential-test

Basic properties prediction workflow: E-V curve, elastic constants, vacancy formation energy, surface energy and stacking fault energy.

journal_paper

kmc_abvi_surface

kinetic Monte Carlo simulation program for radiation damage problems

machine-learning-collection

A resource for learning about ML, DL, PyTorch and TensorFlow. Feedback always appreciated :)

materials-modeling

Programming tutorials in Python3 for the Materials Modeling course at IISc-2018

materials-modeling-2020

Tutorials for the Modelling and Simulation in Materials Engineering course for 2020

md_model_jam-21-1174

Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).

ml-iaps_iron

Potential file and training scripts of multiple machine learning interatomic potentials.

mm3110-cmel

MM3110 Computational Materials Engineering Lab assignments in MATLAB

mm5003

MM5003: Atomistic Modeling of Materials

monte-carlo-simulations

This code was developed as a part of Computational Materials Engineering Laboratory

msmse_2020

The supplemental materials for MSMSE_2020

potential_benchmark_iron

Test interatomic potential by Benchmarking with several physical properties using LAMMPS

psi-k-mlip-workshop-2021

Psi-k Machine-learning interatomic potential workshop 2021

pylabdd

Python Laboratory for Dislocation Dynamics

rotate_3d

Performs 3D rotation of a single 2D or 3D vector -or vectors array- around any given 3D axis.

simulated-annealing-metropolis-mc-

This code can be used to simulate the order-disorder transition in multi-component alloys (high-entropy alloys). The code takes simulated annealing algorithm and Ising-model like Hamiltonian as energy input. The code can give specific heat curve, transition temperature and temperature dependent long-range (LRO) and short-range order (SRO) parameters. The code is written in C++ code. In order to use the code the users need to firstly install ATAT package of Dr. A. van de Walle of Brown University.

vaspgibbs

A simple way to calculate Gibbs free energy from Vasp calculations