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al-co-cr-mo-ti-v-thermodynamic-database

cgan_demo

A demo of a conditional Generative Adversarial Network for High Entropy Alloy design

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

espei

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

hybrid-cuckoo-search

Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-Solution Alloy Structure Design Tool

mapp_api

Batch calculation for the Materials Properties Prediction project

matse580guestlectures

Two guest lectures for MatSE580 at PSU to cover basics of (1) materials data manipulation, (2) storage, and (3) running ML methods on them.

matten

MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

mpdd-alignn

MPDD Calculator for Atomistic Line Graph Neural Network Deployment

mpdd-x

[playing around for now] One stop solution for getting material properties with ML models while contributing to a community database.

nim-cocoa

macOS GUI Library for the Nim Programming Language

nim-packages

List of packages for Nimble

nimble-badge

Static hosting of automatically versioned badges for all Nim packages correctly released on Nimble. Relies on GitHub Actions and updates every 12 hours.

nimcso

nim Composition Space Optimization is a high-performance tool leveraging metaprogramming to implement several methods for selecting components (data dimensions) in compositional datasets, as to optimize the data availability and density for applications such as machine learning.

nimplex

NIM simPLEX: A concise scientific Nim library (with CLI and Python binding) providing samplings, uniform grids, and traversal graphs in compositional (simplex) spaces.

openjournals-draft-action

Experimental GitHub Action

phd-dissertation

My "Efficient Materials Informatics between Rockets and Electrons" PhD Dissertation in Materials Science and Engineering, defended on May 20th 2024, concisely spanning 352 pages and 109 figures.

pqam-dparamhu2021

PyQAlloy-compatible Model for D Parameter Prediction Based on Yong-Jie Hu 2021 (10.1016/j.actamat.2021.116800)

pqam_rmsadtandoc2023

Lightweight fork of Tandoc's 2023 RMSAD model for HEAs for deployment compatible with ULTERA Database

providers

This repository hosts the providers.json file for OPTIMADE that lists reserved database-specific prefixes and URLs to the index databases of all database providers that participate in the OPTIMADE network

psu-matse580-2020

pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

pykan

Kolmogorov Arnold Networks

pymatgen

Personal fork of Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pysmartdl2

Fork of the Smart Download Manager for Python

tdb-highlighter

VS Code Language Extension provides syntax highlighting for the Thermodynamic DataBase (TDB) files used in the CALPHAD community to describe thermodynamic models of properties of materials.

ultera-contribute-amkrajewski

ULTERA data extraction by AMK

voro

Modified Voro++: a three-dimensional Voronoi cell library in C++

vscode-vasp-support

(fork) Provides VS Code support for files of the Vienna Ab-initio Simulation Package (VASP)