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I-Shaped Developer
I-shapedSpecialist — deep expertise in Python
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PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrated with ATAT and CALPHAD modeling. Includes tools for structure relaxation, molecular dynamics, and TDB generation.
A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflows in materials science.
A computationally efficient, fully open-source workflow for physically-informed CALPHAD model generation and parameter fitting.
A Python tool for calculating phenomenological parameters based on thermodynamics and physics in order to predict the formation of solid solutions in High Entropy Alloys (HEAs)
Python toolkit to parse AkaiKKR output (DOS, BSF, SCF) into structured objects, plot results, and generate input files for KKR Green's function electronic structure calculations.
Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
PyMDL is a Python library for parsing and analyzing ab-initio and MD simulation results.
Package of Alloy Interstitials Processed with Artificial Intelligence, by Siya Zhu
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