Documentation

This is the MedeA Documentation for the 3.8 release.

Chapter 1 describes the installation and configuration of MedeA components on your computing resources.

Chapter 2 describes the usage of the MedeA Environment and its modules and functionalities.

Chapter 3 describes the theoretical background of the simulation methods that MedeA utilizes.

Chapter 4 is the appendix providing supplementary information.

Table of Contents:

  1. Installation and Configuration

  2. Functionality and Use

    2.1. MedeA Software Environment Overview

    2.2. MedeA InfoMaticA: Rapid Access to Comprehensive Experimental Structure Data

    2.3. MSI Phase Diagrams and NOMAD Database

    2.4. Building and Editing Structures with MedeA

    2.5. MedeA Builders: Building Complex Structures with Ease

    2.6. MedeA Structure List Editor: Manage Your Structure Repository With Properties

    2.7. MedeA Flowcharts: Design and Automate Simulation Workflows

    2.8. MedeA Command-Line Tools: Execute Workflows Through the Command-Line

    2.9. VASP Versions in MedeA

    2.10. MedeA VASP 5.4

    2.11. MedeA VASP 6

    2.12. Automated Convergence: Find Converged VASP Settings Automatically

    2.13. MedeA Analysis: Visualizing and Analyzing Simulation Results

    2.14. MedeA Electronics: What the Electrons at the Fermi Sea Can Tell Us

    2.15. MedeA Phonon: Capture Relevant Temperatures, Predict Infrared and Raman Spectra

    2.16. MedeA Molecular Dynamics Phonon: Obtain Vibrational Properties from Molecular Dynamics Simulations

    2.17. MedeA Transition State Search: Reaction and Diffusion Pathways, Transition States, and Activation Barriers

    2.18. MedeA UNCLE: Explore Phase Stability and Bridge the Length Scales with Universal Cluster Expansion

    2.19. MedeA GIBBS: The Reference Approach for Fluid Properties and Sorption

    2.20. MedeA MOPAC: Semiempirical Quantum Chemistry

    2.21. MedeA Gaussian: Expanding the Limits of Computational Chemistry

    2.22. MedeA Forcefields Bundle: Access to the Most Accurate Forcefields

    2.23. MedeA LAMMPS: A Powerful Gateway to a Powerful Molecular Dynamics Program

    2.24. MedeA Cohesive Energy Density: Compute Key Thermodynamic Characteristics of Molecular Systems

    2.25. MedeA Thermal Conductivity: Reliable Heat Transport Properties from Classical Simulations

    2.26. MedeA Viscosity: Reliable Momentum Transport Properties from Classical Simulations

    2.27. MedeA Diffusion: Reliable Mass Transport Properties from Classical Simulations

    2.28. MedeA Surface Tension: Ease the Tension in Surface/Interfacial Tension Calculations

    2.29. MedeA Deposition: Atomistic Scale Simulations of Deposition, Growth, Oxidation, and Etching at your Fingertips

    2.30. MedeA Forcefield Optimizer: Efficient Forcefield Parameter Optimization using First-Principles Data

    2.31. MedeA MLPG: Generating Machine-Learned Potentials from First Principles Data

    2.32. MedeA Fitting Data Manager

    2.33. MedeA HT: Automating Calculations with High Throughput Simulations

    2.34. MedeA QT: An Interactive QSPR Toolbox

    2.35. MedeA P3C: Polymer Property Prediction Using Correlations

    2.36. MedeA QSPR: Property Prediction Using Group Contributions

    2.37. MedeA UNIFAC: Activity Coefficient Prediction Using UNIFAC

    2.38. MedeA Morphology: From Atomic Arrangement to Crystal Shape

    2.39. MedeA Deformation: Deformation and Fracture beyond the Elastic Regime

    2.40. MedeA Polymer Expert: De Novo Polymer Design

  3. Theoretical Background

  4. Appendix