Adam M. Krajewski's Projects
A demo of a conditional Generative Adversarial Network for High Entropy Alloy design
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
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
Batch calculation for the Materials Properties Prediction project
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: Equivariant Graph Neural Nets for Tensorial Properties of Materials
MPDD Calculator for Atomistic Line Graph Neural Network Deployment
[playing around for now] One stop solution for getting material properties with ML models while contributing to a community database.
macOS GUI Library for the Nim Programming Language
List of packages for Nimble
Static hosting of automatically versioned badges for all Nim packages correctly released on Nimble. Relies on GitHub Actions and updates every 12 hours.
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.
NIM simPLEX: A concise scientific Nim library (with CLI and Python binding) providing samplings, uniform grids, and traversal graphs in compositional (simplex) spaces.
Experimental GitHub Action
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.
PyQAlloy-compatible Model for D Parameter Prediction Based on Yong-Jie Hu 2021 (10.1016/j.actamat.2021.116800)
Lightweight fork of Tandoc's 2023 RMSAD model for HEAs for deployment compatible with ULTERA Database
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
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Kolmogorov Arnold Networks
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.
Fork of the Smart Download Manager for Python
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 data extraction by AMK
Modified Voro++: a three-dimensional Voronoi cell library in C++
(fork) Provides VS Code support for files of the Vienna Ab-initio Simulation Package (VASP)