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acepotentials.jl

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion

casmcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

cvm

Tools set for cluster variation

damask

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

db-gpt

AI Native Data App Development framework with AWEL(Agentic Workflow Expression Language) and Agents

dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

exaca

Cellular automata code for alloy nucleation and solidification written with Kokkos for GPU utilization

heusler

Analysis tools from Spring 2020 research

high-entropy-alloy-calculation-tool

根据高熵合金成分计算其混合熵、混合焓、原子半径差及价电子浓度的小工具

mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

mcphase

A Mean-field monte-Carlo simulation program for magnetic PHASE diagrams and excitations.

mcsolver

A user friendly tools using Monte Carlo simulations for estimation of Curie temperature

misa-scd

MISA SCD: Parallel Stochastic Cluster Dynamics Simulation Software for Reactor Structural Material

misascd-doc

User documentation for MISA-SCD

mmonca

Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial growth

modelib

MoDELib is the Mechanics of Defects Evolution Library, a c++ template library for computer simulations of defects in crystalline materials.

modelib2

montecoffee

must

Multiple Scattering Theory code for first principles calculations

myelas

An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids

paradis

ParaDiS (Parallel Dislocation Simulator) is a massively parallel Discrete Dislocation Dynamics simulation tool to simulate motion and interaction of large ensembles of dislocations

pycalphad

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

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

simple-1d-cvm-demos

Demo programs to illustrate 1-D Cluster Variation Method (CVM) configuration variables and associated free energy, using Python turtles.

smol

Statistical Mechanics on Lattices

spamd

SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group of Professor Ruifeng Zhang at Beihang University in the past five years. It is dedicated to the modeling, calculation/simulation, analysis and visualization of materials at atomic scale.

spatially-resolved-stochastic-cluster-dynamics-srscd-simulator-with-qianran-yu-

The SRSCD simulation package contains a computer code written in C++. It is an alternative mean field rate theory model that dynamically simulates microstructure (as clusters) evolutions of multi-species systems in solid materials in 1-D space. We have used the code to study Zr-H and W-H system.

srscd

Spatially Resolved Stochastic Cluster Dynamics

tuning_playbook

A playbook for systematically maximizing the performance of deep learning models.

vaspmate