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magtense

MagTense - a micromagnetism and magnetostatic framework

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

mapped-averaging

Resources to support the use of mapped averaging with other molecular simulation packages

materiappslive

Live Debian GNU/Linux System for MateriApps Applications

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

matminer

Data mining for materials science

matplotlib

matplotlib: plotting with Python

mcu

Modeling and Crystallographic Utilities

mdcthermalc

mdcthermalc-1

A software to calculate thermal conductivity quickly and accurately

mechelastic

This python scripts can be used to calculate some important physical properties such as elastic moduli, melting temperature, Debye temperature, elastic wave velocities, and elastic anisotropy for all crystalline systems using the VASP output data for elastic tensor calculation. It can also be used to test the mechanical stability of any bulk system. It reads the elastic matrix written in the OUTCAR file. If not provided by user, this script will read the crystal type from the OUTCAR file.

mlp-beginners-guide

Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)

mof_flexconduct_supp

Supplementary data files for "Tunable Conductivity of Flexible Metal–Organic Frameworks" by Chong, Rogge and Kim (2022)

monitor_vasp_convergence

Plots the evolution of forces and energy from VASP's OUTCAR file. Useful for analyzing optimization progression between or during job submissions.

monolayer-add-gaussian-inz

Adds a dent with a gaussian in Z direction

moocsp

mpinterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

mtex

MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:

must

Multiple Scattering Theory code for first principles calculations

nebgen

A script to prepare POSCAR's for NEB calculations with VTST and DiSPy.

objcryst

Free Objects for Crystallography : Fox / ObjCryst++

ocp

https://opencatalystproject.org/

oganesson

open-catalyst-dataset

Workflow for creating and analyzing the Open Catalyst Dataset

optimade

Specification of a common REST API for access to materials databases

optimade-python-tools

Tools for implementing and consuming OPTIMADE APIs in Python

p2ptrans

An algorithm to match crystal structures atom-to-atom

p4vasp

p4vasp, the VASP Visualization Tool

painn-model

This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials

paoflow

Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)